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Compound Detail

CHEMBL293139

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CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)[n+]([O-])c2)cc1

Basic Information

ChEMBL ID CHEMBL293139
Phase Preclinical
Structure Type MOL
InChI Key ULDKOPGQRVFVCU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

304.8
MW (Da)
3.52
ALogP
2
HBA
1
HBD
56.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClN2O2
MW 304.78
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 1300.0 nM 5.89 Ability to block GRO-alpha driven human neutrophil chemotaxis 11459668

Literature References

PubMed DOI Target Context # Activities
11459668 10.1016/s0960-894x(01)00326-2 Homo sapiens 1
11459668 10.1016/s0960-894x(01)00326-2 C-X-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine