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Compound Detail

CHEMBL82981

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C#CC(O)C12CCCC=C1CCC1C3CCC(=O)C3(C)CCC12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82981
Phase Preclinical
Structure Type MOL
InChI Key PNYTVFWLOYBJNO-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.88
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28O2
MW 312.45
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 1.97

Activity Summary

IC50 1 meas. best 4.21
Ki 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 5.11 5.11 7750.0 1
Aromatase
CHEMBL1978
 IC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 7750.0 nM 5.11 Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1... 1875347
Aromatase IC50 = 62000.0 nM 4.21 Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental micros... 1875347

Literature References

PubMed DOI Target Context # Activities
1875347 10.1021/jm00112a028 Aromatase 2

Data from ChEMBL 36 via Core Engine