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Compound Detail

CHEMBL233264

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Cc1nc(CSc2nc(NC(C)(C)CO)c3sc(N)nc3n2)cs1

Basic Information

ChEMBL ID CHEMBL233264
Phase Preclinical
Structure Type MOL
InChI Key BJIJCFPWEFGUKA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
2.91
ALogP
10
HBA
3
HBD
109.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N6OS3
MW 382.54
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
IC50 6.0 6.0 1000.0 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 = 1000.0 nM 6.0 Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA 17382543

Literature References

PubMed DOI Target Context # Activities
17382543 10.1016/j.bmcl.2007.02.080 C-X-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine