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Compound Detail

CHEMBL3084692

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C#C[C@]1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084692
Phase Preclinical
Structure Type MOL
InChI Key SEMBWNLBKXWPPO-IGOJGBNBSA-N
1
Targets
3
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
3.21
ALogP
3
HBA
1
HBD
47.3
PSA (Ų)
0.82
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 C20H18N2O
MW 302.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.37

Activity Summary

Ki 2 meas. best 7.0
EC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.1 8.1 7.9 1
Unchecked
CHEMBL612545
 Ki 7.0 6.7 100.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 97.0 uL/ml.millig Rattus norvegicus
CL 19.0 uL/ml.millig Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 7.943 nM 8.1 Agonist activity at androgen receptor LBD T877A mutant in mouse NIH3T3 cells tra... 19856921
Unchecked Ki = 100.0 nM 7.0 Binding affinity to androgen receptor in hamster DDT cells by scintillation coun... 19856921
Unchecked Ki = 398.11 nM 6.4 Binding affinity to androgen receptor LBD T877A mutant in hamster DDT cells by s... 19856921

Literature References

PubMed DOI Target Context # Activities
19856921 10.1021/jm901149c Unchecked 4
19856921 10.1021/jm901149c Liver microsomes 2
19856921 10.1021/jm901149c Androgen receptor 1

Data from ChEMBL 36 via Core Engine