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Compound Detail

CHEMBL132530

FORMESTANE
🧪 Phase II
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🧪 Phase II
C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132530
Name FORMESTANE
Phase Phase II
Structure Type MOL
InChI Key OSVMTWJCGUFAOD-KZQROQTASA-N
Therapeutic ✓ Yes

Known Names

4-oh-androstene-3,17-dione CGP 32349 CGP-32349 Formestane Formestano Lentaron NSC-282175
9
Targets
49
Activities
2
Assay Types
2
PK Parameters
20
Publications
7
Known Names
1
Indications

Molecular Properties

302.4
MW (Da)
3.97
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -mestane

Extended Properties

Molecular Formula C19H26O3
MW 302.41
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.29

Indications

Neoplasms

ATC Classification

L02BG02
formestane
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ENDOCRINE THERAPY

Activity Summary

IC50 43 meas. best 7.52
Ki 6 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 9.8 7.5967 0.2 6
Aromatase
CHEMBL1978
 IC50 7.52 6.6275 30.0 16
MRC5
CHEMBL614181
 IC50 7.0 7.0 100.0 1
HeLa
CHEMBL399
 IC50 5.72 5.4214 1900.0 7
Plasmodium falciparum
CHEMBL364
 IC50 4.9 4.9 12589.2 1
MDA-MB-231
CHEMBL400
 IC50 4.71 4.3538 19610.0 8
MCF7
CHEMBL387
 IC50 4.7 4.48 20000.0 2
PC-3
CHEMBL390
 IC50 4.58 4.376 26370.0 5
A549
CHEMBL392
 IC50 4.41 4.41 38590.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.34 4.33 45650.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.03333 hr -
T1/2 0.08333 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 0.16 nM 9.8 Binding affinity to aromatase (unknown origin) assessed as inhibition constant 33017749
Aromatase Ki = 27.0 nM 7.57 Inhibition constant for human placental cytochrome P450 19A1 1578485
Aromatase IC50 = 30.0 nM 7.52 Inhibition of aromatase in human breast tumor 35964426
Aromatase IC50 = 30.0 nM 7.52 Inhibition of particulate fractions of human breast cancer derived aromatase 26689671
Aromatase IC50 = 42.0 nM 7.38 Inhibitory concentration against aromatase protein from human placental microsom... 16190763
Aromatase IC50 = 42.0 nM 7.38 Inhibition of human placental aromatase 20926163
Aromatase IC50 = 42.0 nM 7.38 Inhibition of aromatase in human placental microsomes using [1beta-3H]androstene... 22475216
Aromatase Ki = 43.0 nM 7.37 Irreversible inhibition of human aromatase extracted from placental microsomes 26469743
Aromatase IC50 = 48.6 nM 7.31 Inhibition of human placental aromatase using [3H]-1beta-androstenedione as subs... 22951074
Aromatase Ki = 50.0 nM 7.3 Binding affinity was measured on Cytochrome P450 19A1 2231592
Aromatase Ki = 54.0 nM 7.27 Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 w... 3959033
Aromatase IC50 = 92.0 nM 7.04 Inhibition of human placental aromatase assessed as conversion of [1-beta-3H]and... 19500885
MRC5 IC50 = 100.0 nM 7.0 Cytotoxicity against human MRC5 cells assessed as cell growth inhibition measure... 33340938
Aromatase IC50 = 369.83 nM 6.43 Inhibition of aromatase (unknown origin) 33017749
Aromatase IC50 = 370.0 nM 6.43 Inhibition of cytochrome P450 19A1 1578485
Aromatase IC50 = 370.0 nM 6.43 Inhibition of cytochrome P450 19A1 aromatase from human placental microsomes -
Aromatase IC50 = 410.0 nM 6.39 Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental micros... 1875347
Aromatase IC50 = 470.0 nM 6.33 Inhibition of human aromatase using androstenedione as substrate assessed as est... 24630560
Aromatase Ki = 542.0 nM 6.27 Binding affinity(KI) for formation of reversible enzyme-ligand complex with huma... 2909733
Aromatase IC50 = 562.34 nM 6.25 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749

Literature References

PubMed DOI Target Context # Activities
26494582 10.1016/j.bmc.2015.10.015 MDA-MB-231 31
2909733 10.1021/jm00121a037 Aromatase 6
25737400 10.1016/j.bmc.2015.02.001 MCF7 6
4009601 10.1021/jm00383a017 Aromatase 4
3959033 10.1021/jm00154a025 Aromatase 4
33017749 10.1016/j.ejmech.2020.112845 Aromatase 4
24630560 10.1016/j.bmcl.2014.02.039 Aromatase 3
26494582 10.1016/j.bmc.2015.10.015 MCF7 3
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 3
1578485 10.1021/jm00087a013 ADMET 2
22770744 10.1016/j.ejmech.2012.06.030 MDA-MB-231 2
22475216 10.1021/jm300262w Aromatase 2
20926163 10.1016/j.ejmech.2010.09.011 Aromatase 2
19772289 10.1021/jm900921c 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 2
30852901 10.1021/acs.jmedchem.9b00157 Aromatase 2
16190763 10.1021/jm050129p Aromatase 2
6547488 10.1021/jm00372a005 Aromatase 2
1578485 10.1021/jm00087a013 Aromatase 2
25619894 10.1016/j.bmc.2014.12.069 MDA-MB-231 2
27160054 10.1016/j.bmc.2016.04.056 Aromatase 2

Data from ChEMBL 36 via Core Engine