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Compound InformationSONAR Target prediction
Name:

NORGESTREL

Unique Identifier:SPE01500441
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:285.231 g/mol
X log p:1.448  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:1
Canonical Smiles:CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
Source:synthetic
Therapeutics:progestogen
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: 204 nonactive | as graph: single | with analogs [1] << Back 181 182 183 184 185 186 187 188 189 190  Next >> [204]
Species: 4932
Condition: SSE1
Replicates: 2
Raw OD Value: r im 0.4572±0.0295571
Normalized OD Score: sc h 1.0581±0.0142873
Z-Score: 1.5678±0.47249
p-Value: 0.137259
Z-Factor: -1.57429
Fitness Defect: 1.9859
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:19|B2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.00 Celcius
Date:2008-05-01 YYYY-MM-DD
Plate CH Control (+):0.0409±0.00468
Plate DMSO Control (-):0.418075±0.01716
Plate Z-Factor:0.8433
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DBLink | Rows returned: 512 3 4 5 6 7 8 9 Next >> 
3288 17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-on
e
4536 17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
4542 13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
6230 (8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclope
nta[a]phenanthren-3-one
9901 (17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthre
n-3-one
13109 (8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopen
ta[a]phenanthren-3-one

internal high similarity DBLink | Rows returned: 3
NRB 03706 1.0000
SPE01500437 1.0000
SPE01503221 1.0000

active | Cluster 2558 | Additional Members: 8 | Rows returned: 1
SPE01500437 0

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