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Compound Detail

CHEMBL473959

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CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccco3)C(F)(F)F)c(=O)c2=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473959
Phase Preclinical
Structure Type MOL
InChI Key HEBGAKBUHZNNIN-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
2.74
ALogP
7
HBA
3
HBD
111.9
PSA (Ų)
0.41
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 C19H16F3N3O5
MW 423.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.09

Activity Summary

Ki 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 Ki 8.7 8.7 2.0 1
C-X-C chemokine receptor type 1
CHEMBL4029
 Ki 8.22 8.22 6.0 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 = 2.0 nM 8.7 Binding affinity to CXCR2 19196511
C-X-C chemokine receptor type 1 Ki = 6.0 nM 8.22 Binding affinity to CXCR1 19196511

Literature References

PubMed DOI Target Context # Activities
19196511 10.1016/j.bmcl.2009.01.033 C-X-C chemokine receptor type 2 1
19196511 10.1016/j.bmcl.2009.01.033 C-X-C chemokine receptor type 1 1

Data from ChEMBL 36 via Core Engine