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Compound Detail

CHEMBL6049426

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Cc1ccc(C(Nc2c(Nc3cccc(S(=O)(=O)N(C)C)c3C)c(=O)c2=O)C2CCCS2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6049426
Phase Preclinical
Structure Type MOL
InChI Key DGPHJNJINCRCKW-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
3.54
ALogP
8
HBA
2
HBD
108.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O5S2
MW 489.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.15

Activity Summary

IC50 7 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 6
CHEMBL4423
 IC50 8.8 8.8 1.6 1
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.8 7.185 16.0 2
C-X-C chemokine receptor type 1
CHEMBL4029
 IC50 7.7 6.83 20.0 2
C-C chemokine receptor type 4
CHEMBL2414
 IC50 7.41 7.41 39.0 1
C-X-C chemokine receptor type 3
CHEMBL4441
 IC50 7.03 7.03 93.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 6 IC50 = 1.6 nM 8.8 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 16.0 nM 7.8 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 1 IC50 = 20.0 nM 7.7 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-C chemokine receptor type 4 IC50 = 39.0 nM 7.41 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 3 IC50 = 93.0 nM 7.03 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 272.0 nM 6.57 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 1 IC50 = 1096.0 nM 5.96 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -

Data from ChEMBL 36 via Core Engine