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Compound Detail

CHEMBL3084686

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

Basic Information

ChEMBL ID CHEMBL3084686
Phase Preclinical
Structure Type MOL
InChI Key ADUDMEZCLKHPSP-QWHZDKJVSA-N
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
2.57
ALogP
4
HBA
2
HBD
67.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O2
MW 308.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.16

Activity Summary

EC50 1 meas. best 7.4
Ki 1 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.4 7.4 39.8 1
Unchecked
CHEMBL612545
 Ki 6.9 6.9 125.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 35.0 uL/ml.millig Rattus norvegicus
CL 28.0 uL/ml.millig Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 39.81 nM 7.4 Agonist activity at androgen receptor LBD T877A mutant in mouse NIH3T3 cells tra... 19856921
Unchecked Ki = 125.89 nM 6.9 Binding affinity to androgen receptor in hamster DDT cells by scintillation coun... 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