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Compound Detail

CHEMBL560089

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CC[C@@H](Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560089
Phase Preclinical
Structure Type MOL
InChI Key UKXRVRRXPZHJDO-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
2.87
ALogP
7
HBA
3
HBD
122.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O4
MW 418.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.98

Activity Summary

Ki 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 Ki 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 Ki = 3.0 nM 8.52 Displacement of human [125I]IL-8 from human CXCR2 19525110

Literature References

PubMed DOI Target Context # Activities
19525110 10.1016/j.bmcl.2009.05.049 C-X-C chemokine receptor type 1 1
19525110 10.1016/j.bmcl.2009.05.049 C-X-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine