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Compound Detail

CHEMBL3754538

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C[C@]12CCC(=O)C(c3ccc(OS(N)(=O)=O)cc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754538
Phase Preclinical
Structure Type MOL
InChI Key LHFKTNRAFRYNHC-BKCLIDBKSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
4.20
ALogP
5
HBA
1
HBD
103.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31NO5S
MW 457.59
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 1.21

Activity Summary

IC50 1 meas. best 6.0
Ki 1 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.01 7.01 97.0 1
Aromatase
CHEMBL1978
 IC50 6.0 6.0 990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 97.0 nM 7.01 Competitive inhibition of human aromatase extracted from placental microsomes af... 26469743
Aromatase IC50 = 990.0 nM 6.0 Inhibition of human aromatase extracted from placental microsomes using [1beta-3... 26469743

Literature References

PubMed DOI Target Context # Activities
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 2

Data from ChEMBL 36 via Core Engine