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Compound Detail

CHEMBL579195

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CCCCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL579195
Phase Preclinical
Structure Type MOL
InChI Key UMFHHXDLQZXPTI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

504.5
MW (Da)
4.70
ALogP
5
HBA
1
HBD
51.7
PSA (Ų)
0.53
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 C26H35Cl2N5O
MW 504.51
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.73

Activity Summary

Ki 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 3
CHEMBL4441
 Ki 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 3 Ki = 370.0 nM 6.43 Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/... 19647429

Literature References

PubMed DOI Target Context # Activities
19647429 10.1016/j.bmcl.2009.07.020 C-X-C chemokine receptor type 3 1

Data from ChEMBL 36 via Core Engine