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Compound Detail

CHEMBL8417

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CCCC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8417
Phase Preclinical
Structure Type MOL
InChI Key TYNLGMGANHYOFS-CQPDLKSQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
5.28
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.70
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32O2
MW 340.51
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 2.30

Activity Summary

IC50 1 meas. best 6.75
Ki 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.85 7.85 14.0 1
Aromatase
CHEMBL1978
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 14.0 nM 7.85 Apparent inhibition constant (Ki) Cytochrome P450 19A1 8676338
Aromatase IC50 = 180.0 nM 6.75 In vitro inhibitory activity against Cytochrome P450 19A1 in human placental mic... 8676338

Literature References

PubMed DOI Target Context # Activities
8676338 10.1021/jm950720u Aromatase 4

Data from ChEMBL 36 via Core Engine