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Compound Detail

CHEMBL1077831

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CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1077831
Phase Preclinical
Structure Type MOL
InChI Key KKZXIEYKPIMYPS-GOSISDBHSA-N
5
Targets
11
Activities
1
Assay Types
12
PK Parameters
11
Publications
0
Known Names

Molecular Properties

688.6
MW (Da)
5.45
ALogP
8
HBA
0
HBD
111.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27F7N4O5S
MW 688.62
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.50

Activity Summary

IC50 11 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 3
CHEMBL4441
 IC50 9.4 8.8229 0.4 7
CXC chemokine receptor 3
CHEMBL1075186
 IC50 8.7 8.7 2.0 1
C-X-C chemokine receptor type 3
CHEMBL5200
 IC50 8.52 8.52 3.0 1
C-X-C chemokine receptor type 3
CHEMBL1075172
 IC50 8.4 8.4 4.0 1
C-X-C chemokine receptor type 3
CHEMBL1075194
 IC50 8.3 8.3 5.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 65.0 mL.min-1.kg-1 Rattus norvegicus
CL 13.0 mL.min-1.kg-1 Mus musculus
CL 7.5 mL.min-1.kg-1 Canis lupus familiaris
CL 14.5 mL.min-1.kg-1 Macaca fascicularis
F 26.0 % Rattus norvegicus
F 84.0 % Mus musculus
F 25.0 % Canis lupus familiaris
F 14.0 % Macaca fascicularis
MRT 0.65 hr Rattus norvegicus
MRT 1.1 hr Mus musculus
MRT 2.5 hr Canis lupus familiaris
MRT 1.6 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 3 IC50 = 0.4 nM 9.4 Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhi... 19632842
C-X-C chemokine receptor type 3 IC50 = 0.6 nM 9.22 Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhi... 19632842
C-X-C chemokine receptor type 3 IC50 = 0.8 nM 9.1 Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhi... 19632842
C-X-C chemokine receptor type 3 IC50 = 1.0 nM 9.0 Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RP... 19632842
C-X-C chemokine receptor type 3 IC50 = 1.0 nM 9.0 Displacement of [125I]-ITAC from human CXCR3 expressed in human PBMC after 2 hrs... 19632842
CXC chemokine receptor 3 IC50 = 2.0 nM 8.7 Displacement of [125I]-IP10 from rhesus monkey CXCR3 expressed in human PBMC aft... 19632842
C-X-C chemokine receptor type 3 IC50 = 3.0 nM 8.52 Displacement of [125I]-IP10 from mouse CXCR3 expressed in human PBMC after 2 hrs... 19632842
C-X-C chemokine receptor type 3 IC50 = 4.0 nM 8.4 Displacement of [125I]-IP10 from rat CXCR3 expressed in human PBMC after 2 hrs i... 19632842
C-X-C chemokine receptor type 3 IC50 = 5.0 nM 8.3 Displacement of [125I]-IP10 from dog CXCR3 expressed in human PBMC after 2 hrs i... 19632842
C-X-C chemokine receptor type 3 IC50 = 6.0 nM 8.22 Displacement of [125I]-1P10 from human CXCR3 expressed in human PBMC after 2 hrs... 19632842
C-X-C chemokine receptor type 3 IC50 = 15.0 nM 7.82 Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhi... 19632842

Literature References

PubMed DOI Target Context # Activities
19632842 10.1016/j.bmcl.2009.07.032 C-X-C chemokine receptor type 3 10
19632842 10.1016/j.bmcl.2009.07.032 Mus musculus 5
19632842 10.1016/j.bmcl.2009.07.032 Blood 5
19632842 10.1016/j.bmcl.2009.07.032 Rattus norvegicus 4
19632842 10.1016/j.bmcl.2009.07.032 Canis familiaris 4
19632842 10.1016/j.bmcl.2009.07.032 Cynomolgus monkey 4
19632842 10.1016/j.bmcl.2009.07.032 CXC chemokine receptor 3 1
19632842 10.1016/j.bmcl.2009.07.032 Cytochrome P450 1A2 1
19632842 10.1016/j.bmcl.2009.07.032 Cytochrome P450 3A4 1
19632842 10.1016/j.bmcl.2009.07.032 Cytochrome P450 2C9 1
19632842 10.1016/j.bmcl.2009.07.032 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine