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Compound Detail

CHEMBL3952996

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Cc1ccc(C(Nc2c(Nc3ccc(Cl)c(S(=O)(=O)N4CCN(C)CC4)c3O)c(=O)c2=O)C2CCCS2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3952996
Phase Preclinical
Structure Type MOL
InChI Key SPLGZZDGUQTEHE-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

581.1
MW (Da)
3.27
ALogP
10
HBA
3
HBD
132.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29ClN4O6S2
MW 581.12
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.11

Activity Summary

IC50 7 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 6
CHEMBL4423
 IC50 8.66 8.66 2.2 1
C-C chemokine receptor type 4
CHEMBL2414
 IC50 8.03 8.03 9.4 1
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.77 7.77 17.0 2
C-X-C chemokine receptor type 1
CHEMBL4029
 IC50 7.52 7.52 30.0 2
C-X-C chemokine receptor type 3
CHEMBL4441
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 6 IC50 = 2.2 nM 8.66 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-C chemokine receptor type 4 IC50 = 9.4 nM 8.03 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 17.0 nM 7.77 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 2 IC50 = 17.0 nM 7.77 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 1 IC50 = 30.0 nM 7.52 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 1 IC50 = 30.0 nM 7.52 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 3 IC50 = 150.0 nM 6.82 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -

Data from ChEMBL 36 via Core Engine