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Compound Detail

CHEMBL5404620

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Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404620
Phase Preclinical
Structure Type MOL
InChI Key QPUSPMLCFPBBAJ-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
4.41
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O3S
MW 465.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 8
CHEMBL4596
 IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 8 IC50 = 1.2 nM 8.92 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
36988587 10.1021/acs.jmedchem.3c00030 No relevant target 1

Data from ChEMBL 36 via Core Engine