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Compound Detail

CHEMBL564068

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CC[C@@H](Nc1c(Nc2cccc(C(=O)NC3CC3)c2O)c(=O)c1=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564068
Phase Preclinical
Structure Type MOL
InChI Key BAQJILMZQRBQSL-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
3.19
ALogP
6
HBA
4
HBD
107.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O4
MW 405.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.73

Activity Summary

Ki 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 Ki 7.47 7.47 34.0 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 = 34.0 nM 7.47 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