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Compound Detail

CHEMBL5397693

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Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1cccc(Cl)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397693
Phase Preclinical
Structure Type MOL
InChI Key BAVBVYZHFALFJB-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.0
MW (Da)
4.22
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30ClN3O3S
MW 464.03
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.73

Activity Summary

IC50 1 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 8
CHEMBL4596
 IC50 8.89 8.89 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 8 IC50 = 1.3 nM 8.89 Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells prei... 36988587

Literature References

PubMed DOI Target Context # Activities
36988587 10.1021/acs.jmedchem.3c00030 ADMET 3
36988587 10.1021/acs.jmedchem.3c00030 C-C chemokine receptor type 8 1

Data from ChEMBL 36 via Core Engine