Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL425646

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425646
Phase Preclinical
Structure Type MOL
InChI Key NHBIWLQQJPSMNP-CABCVRRESA-N
3
Targets
11
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
1.61
ALogP
4
HBA
1
HBD
84.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H13N3O3
MW 307.31
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.52

Activity Summary

EC50 5 meas. best 8.64
Ki 5 meas. best 8.49
IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 8.64 8.64 2.3 2
Androgen receptor
CHEMBL3056
 EC50 8.64 8.64 2.3 1
Androgen receptor
CHEMBL3072
 EC50 8.64 7.265 2.3 2
Androgen receptor
CHEMBL1871
 Ki 8.49 8.448 3.2 5
Androgen receptor
CHEMBL3072
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 2.3 nM 8.64 Agonist activity at rat AR transfected in mouse C2C12 cells by luciferase report... 17181141
Androgen receptor EC50 = 2.3 nM 8.64 Agonist activity at human AR 17292608
Androgen receptor EC50 = 2.3 nM 8.64 Agonist activity at androgen receptor expressed in C2C12 mouse cells by lucifera... 17552509
Androgen receptor EC50 = 2.3 nM 8.64 Agonist activity at androgen receptor in mouse C2C12 cells by receptor transacti... 17574413
Androgen receptor Ki = 3.2 nM 8.49 Displacement of [3H]DHT from human AR in MDA453 cells 17181141
Androgen receptor Ki = 3.2 nM 8.49 Binding affinity to human AR 17292608
Androgen receptor Ki = 3.2 nM 8.49 Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells 17552509
Androgen receptor Ki = 3.2 nM 8.49 Displacement of [3H]DHT from human androgen receptor in MDA453 cells 17574413
Androgen receptor Ki = 5.3 nM 8.28 Displacement of [3H]DHT from human AR in MDA453 cells 17181141
Androgen receptor IC50 = 60.0 nM 7.22 Antagonist activity against rat AR transfected in mouse C2C12 cells by luciferas... 17181141
Androgen receptor EC50 = 1298.0 nM 5.89 Agonist activity at rat AR transfected in mouse C2C12 cells by luciferase report... 17181141

Literature References

PubMed DOI Target Context # Activities
17181141 10.1021/jm061101w Androgen receptor 7
17181141 10.1021/jm061101w Unchecked 5
17181141 10.1021/jm061101w Rattus norvegicus 5
17552509 10.1021/jm070312d Androgen receptor 3
17292608 10.1016/j.bmcl.2007.01.076 Androgen receptor 2
17574413 10.1016/j.bmcl.2007.06.007 Androgen receptor 2

Data from ChEMBL 36 via Core Engine