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Compound Detail

CHEMBL3084685

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N#Cc1ccc(N2[C@@H]3CC[C@H]2C[C@]2(CO2)C3)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084685
Phase Preclinical
Structure Type MOL
InChI Key JAFHNWRKQAWNCQ-QWHZDKJVSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
3.61
ALogP
3
HBA
0
HBD
39.6
PSA (Ų)
0.75
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 C19H18N2O
MW 290.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.26

Activity Summary

Ki 2 meas. best 7.4
EC50 1 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.9 7.9 12.6 1
Unchecked
CHEMBL612545
 Ki 7.4 7.1 39.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 12.59 nM 7.9 Agonist activity at androgen receptor LBD T877A mutant in mouse NIH3T3 cells tra... 19856921
Unchecked Ki = 39.81 nM 7.4 Binding affinity to androgen receptor in hamster DDT cells by scintillation coun... 19856921
Unchecked Ki = 158.49 nM 6.8 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 Androgen receptor 1

Data from ChEMBL 36 via Core Engine