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Compound InformationSONAR Target prediction
Name:

HYDROXYPROGESTERONE

Unique Identifier:SPE01701060
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:300.223 g/mol
X log p:0.442  (online calculus)
Lipinksi Failures0
TPSA34.14
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:1
Canonical Smiles:CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
Class:sterol
Source:urine and blood
Therapeutics:progestagen
Generic_name:Medroxyprogesterone
Chemical_iupac_name:17-acetyl-17-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradeca
hydrocyclopenta[a]phenanthren-3-one
Drug_type:Approved Drug
Kegg_compound_id:C07119
Drugbank_id:APRD00627
Melting_point:220 - 223.5 oC
H2o_solubility:22.2mg/L
Logp:3.606
Cas_registry_number:520-85-4
Drug_category:Contraceptives; Progestins; ATC:G03AC06; ATC:G03DA02; ATC:L02AB02
Indication:Contraception
Pharmacology:Medroxyprogesterone, a synthetic progestin more potent than progesterone, is used as
a contraceptive and to treat amenorrhea, abnormal uterine bleeding, endometriosis,
endometrial and renal cell carcinomas, and pulmonary disorders such as chronic
obstructive pulmonary disease (COPD), Pickwickian syndrome, and other hypercapnic
pulmonary conditions.
Mechanism_of_action:Progestins diffuse freely into target cells in the female reproductive tract,
mammary gland, hypothalamus, and the pituitary and bind to the progesterone
receptor. Once bound to the receptor, progestins slow the frequency of release of
gonadotropin releasing hormone (GnRH) from the hypothalamus and blunt the
pre-ovulatory LH surge.
Organisms_affected:Humans and other mammals

Found: 3 active | as graph: single | with analogs << Back 1 2 3 Next >> 
Species: 4932
Condition: RGP1
Replicates: 2
Raw OD Value: r im 0.3765±0.00883884
Normalized OD Score: sc h 0.8148±0.00144769
Z-Score: -4.8365±0.0267662
p-Value: 0.00000132692
Z-Factor: 0.444944
Fitness Defect: 13.5327
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:24|E9
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.50 Celcius
Date:2008-06-26 YYYY-MM-DD
Plate CH Control (+):0.040124999999999994±0.00083
Plate DMSO Control (-):0.4525±0.01480
Plate Z-Factor:0.8771
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DBLink | Rows returned: 582 3 4 5 6 7 8 9 10 Next >> 
6166 (8S,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyc
lopenta[a]phenanthren-3-one
6238 (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclop
enta[a]phenanthren-3-one
10631 (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-
cyclopenta[a]phenanthren-3-one
101793 (8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclop
enta[a]phenanthren-3-one
102210 (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopen
ta[a]phenanthren-3-one
119086 (8R,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodec
ahydro-1H-cyclopenta[a]phenanthren-3-one

internal high similarity DBLink | Rows returned: 152 3 Next >> 
LOPAC 00661 0.9020
SPE01500989 0.9167
SPE01500990 0.9167
LOPAC 00759 0.9200
NRB 03833 0.9565
SPE00307023 0.9565

active | Cluster 13537 | Additional Members: 14 | Rows returned: 3
SPE01500343 0.421052631578947
LOPAC 00859 0.375
SPE01503221 0.353846153846154

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