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Compound Detail

CHEMBL3349856

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C[C@]12CCC[C@@H](O)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3349856
Phase Preclinical
Structure Type MOL
InChI Key UTCSOFZAESZNST-DQXCSHPPSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.88
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28O2
MW 288.43
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.75

Activity Summary

IC50 2 meas. best 6.07
Ki 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.24 7.24 58.0 1
Aromatase
CHEMBL1978
 IC50 6.07 6.07 859.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 58.0 nM 7.24 Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plo... 11708928
Aromatase IC50 = 860.0 nM 6.07 Inhibition of aromatase activity in human placental microsomes determined by rad... 11708928
Aromatase IC50 = 859.01 nM 6.07 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749

Literature References

PubMed DOI Target Context # Activities
11708928 10.1021/jm010282t Aromatase 2
33017749 10.1016/j.ejmech.2020.112845 Aromatase 1

Data from ChEMBL 36 via Core Engine