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Compound Detail

CHEMBL229264

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Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229264
Phase Preclinical
Structure Type MOL
InChI Key KEJORAMIZFOODM-PWSUYJOCSA-N
3
Targets
11
Activities
2
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

305.7
MW (Da)
1.42
ALogP
4
HBA
1
HBD
84.6
PSA (Ų)
0.80
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 C14H12ClN3O3
MW 305.72
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.56

Activity Summary

Ki 6 meas. best 8.85
EC50 5 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL3056
 EC50 9.36 9.0 0.4 2
Androgen receptor
CHEMBL1871
 EC50 9.15 9.15 0.7 2
Androgen receptor
CHEMBL1871
 Ki 8.85 8.5383 1.4 6
Androgen receptor
CHEMBL3072
 EC50 8.11 8.11 7.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2689.42 ng.hr.mL-1 Rattus norvegicus
Cmax 6896.0 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 0.44 nM 9.36 Agonist activity at androgen receptor in mouse C2C12 cells by receptor transacti... 17574413
Androgen receptor EC50 = 0.7 nM 9.15 Agonist activity at human AR 17292608
Androgen receptor EC50 = 0.7 nM 9.15 Agonist activity at androgen receptor expressed in C2C12 mouse cells by lucifera... 17552509
Androgen receptor Ki = 1.4 nM 8.85 Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells 17552509
Androgen receptor Ki = 2.1 nM 8.68 Binding affinity to human AR 17292608
Androgen receptor Ki = 2.11 nM 8.68 Displacement of [3H]DHT from human androgen receptor in MDA453 cells 17574413
Androgen receptor Ki = 2.1 nM 8.68 Agonist activity at androgen receptor 19432422
Androgen receptor EC50 = 2.3 nM 8.64 Agonist activity at Androgen receptor (unknown origin) transfected in mouse C2C1... 35786895
Androgen receptor Ki = 3.2 nM 8.49 Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cel... 35786895
Androgen receptor EC50 = 7.8 nM 8.11 Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C... 19351168
Androgen receptor Ki = 14.0 nM 7.85 Displacement of [3H[DHT from androgen receptor endogenously expressed in human M... 19351168

Literature References

PubMed DOI Target Context # Activities
19432422 10.1021/jm900280m Rattus norvegicus 5
17552509 10.1021/jm070312d Rattus norvegicus 4
17552509 10.1021/jm070312d Androgen receptor 3
- 10.1039/C3MD20341G 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
19351168 10.1021/jm801583j Androgen receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
35786895 10.1021/acs.jmedchem.2c00716 Androgen receptor 2
19351168 10.1021/jm801583j No relevant target 1
19432422 10.1021/jm900280m Androgen receptor 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine