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Compound Detail

CHEMBL233773

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Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233773
Phase Preclinical
Structure Type MOL
InChI Key HUVHMQXDGTUBFP-PWSUYJOCSA-N
2
Targets
5
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

341.8
MW (Da)
0.55
ALogP
5
HBA
1
HBD
101.7
PSA (Ų)
0.80
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 C13H12ClN3O4S
MW 341.78
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.47

Activity Summary

Ki 3 meas. best 9.35
EC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 9.35 9.35 0.5 3
Androgen receptor
CHEMBL3056
 EC50 7.92 7.92 11.9 2

Pharmacokinetic Data

Parameter Value Units Species
CL 12.8 mL.min-1.kg-1 Rattus norvegicus
Cmax 8400.0 nM Rattus norvegicus
F 53.0 % Rattus norvegicus
T1/2 0.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 0.45 nM 9.35 Displacement of [3H]DHT from human androgen receptor in MDA453 cells 17574413
Androgen receptor Ki = 0.45 nM 9.35 Agonist activity at androgen receptor 19432422
Androgen receptor Ki = 0.45 nM 9.35 Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cel... 35786895
Androgen receptor EC50 = 11.9 nM 7.92 Agonist activity at androgen receptor in mouse C2C12 cells by receptor transacti... 17574413
Androgen receptor EC50 = 11.9 nM 7.92 Agonist activity at Androgen receptor (unknown origin) transfected in mouse C2C1... 35786895

Literature References

PubMed DOI Target Context # Activities
17574413 10.1016/j.bmcl.2007.06.007 Rattus norvegicus 6
17574413 10.1016/j.bmcl.2007.06.007 Androgen receptor 2
19432422 10.1021/jm900280m Rattus norvegicus 2
35786895 10.1021/acs.jmedchem.2c00716 Androgen receptor 2
19432422 10.1021/jm900280m Androgen receptor 1

Data from ChEMBL 36 via Core Engine