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Compound InformationSONAR Target prediction
Name:

Ethisterone

Unique Identifier:Prest639
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C21H28O2
Molecular Weight:287.247 g/mol
X log p:1.352  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:0
Canonical Smiles:CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C#C
Generic_name:Norgestrel
Chemical_iupac_name:13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyc
lopenta[a]phenanthren-3-one
Drug_type:Approved Drug
Kegg_compound_id:C08153
Drugbank_id:APRD00106
Melting_point:206oC
Logp:3.251
Cas_registry_number:6533-00-2
Drug_category:Contraceptives; ATC:G03AC03
Indication:Used as an oral contraceptive to prevent pregnancy
Pharmacology:Norgestrel is used as a female contraceptive. Norgestrel is a progestin or a
synthetic form of the naturally occurring female sex hormone, progesterone. In a
woman-s normal menstrual cycle, an egg matures and is released from the ovaries
(ovulation). The ovary then produces progesterone, preventing the release of further
eggs and priming the lining of the womb for a possible pregnancy. If pregnancy
occurs, progesterone levels in the body remain high, maintaining the womb lining. If
pregnancy does not occur, progesterone levels in the body fall, resulting in a
menstrual period. Norgestrel tricks the body processes into thinking that ovulation
has already occurred, by maintaining high levels of the synthetic progesterone. This
prevents the release of eggs from the ovaries.
Mechanism_of_action:Norgestrel binds to the progesterone and estrogen receptors. Target cells include
the female reproductive tract, the mammary gland, the hypothalamus, and the
pituitary. Once bound to the receptor, progestins like Norgestrel will slow the
frequency of release of gonadotropin releasing hormone (GnRH) from the hypothalamus
and blunt the pre-ovulatory LH (luteinizing hormone) surge.
Organisms_affected:Humans and other mammals

Found: 3 nonactive as graph: single | with analogs << Back 1 2 3
Species: 9606
Condition: TMPPre003
Replicates: 2
Raw OD Value: r im 18990.0000±0
Normalized OD Score: sc h 1.0221±0
Z-Score: 0.6140±0
p-Value: 0.539204
Z-Factor: -8.13658
Fitness Defect: 0.6177
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:4|C2
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.70 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):18451.5±2414.05033
Plate DMSO Control (-):18390±2336.55654
Plate Z-Factor:-30.8248
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DBLink | Rows returned: 51<< Back 1 2 3 4 5 6 7 8 9 Next >> 
7059678 (8S,9R,10R,13R,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclo
penta[a]phenanthren-3-one
7061041 (8R,9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclo
penta[a]phenanthren-3-one
7148720 (8R,9R,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclo
penta[a]phenanthren-3-one
7148721 (8S,9R,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclo
penta[a]phenanthren-3-one
7148722 (8S,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclo
penta[a]phenanthren-3-one
7198500 (8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclo
penta[a]phenanthren-3-one

internal high similarity DBLink | Rows returned: 0

active | Cluster 13537 | Additional Members: 14 | Rows returned: 4
SPE01500343 0.421052631578947
LOPAC 00859 0.375
SPE01503221 0.353846153846154
SPE01701060 0

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