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Compound Detail

CHEMBL3909470

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Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)CC(F)(F)F)c3O)c(=O)c2=O)C2CCCS2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3909470
Phase Preclinical
Structure Type MOL
InChI Key KBLOFZHBIDLNIS-DJNXLDHESA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

523.5
MW (Da)
4.32
ALogP
8
HBA
3
HBD
111.9
PSA (Ų)
0.30
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 C24H24F3N3O5S
MW 523.53
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.06

Activity Summary

IC50 9 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.82 7.6567 15.0 3
C-X-C chemokine receptor type 1
CHEMBL4029
 IC50 7.44 7.3167 36.0 3
C-C chemokine receptor type 6
CHEMBL4423
 IC50 7.22 7.22 60.0 1
C-C chemokine receptor type 4
CHEMBL2414
 IC50 7.01 7.01 97.0 1
C-X-C chemokine receptor type 3
CHEMBL4441
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 15.0 nM 7.82 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 2 IC50 = 15.0 nM 7.82 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 1 IC50 = 36.0 nM 7.44 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-X-C chemokine receptor type 1 IC50 = 36.0 nM 7.44 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 2 IC50 = 47.0 nM 7.33 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-C chemokine receptor type 6 IC50 = 60.0 nM 7.22 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 1 IC50 = 85.0 nM 7.07 In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2⿝ or â¿¿U2OS hCXCR1 β-arres... -
C-C chemokine receptor type 4 IC50 = 97.0 nM 7.01 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -
C-X-C chemokine receptor type 3 IC50 = 450.0 nM 6.35 In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... -

Data from ChEMBL 36 via Core Engine