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Compound Detail

CHEMBL102287

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CCOC(=O)C(CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccc(N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102287
Phase Preclinical
Structure Type MOL
InChI Key GPXMHLKBVVKXLO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
3.30
ALogP
7
HBA
1
HBD
103.3
PSA (Ų)
0.44
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 C25H31N5O3
MW 449.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 7.13 7.13 74.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 74.0 nM 7.13 Concentration required to inhibit PAF-induced maximum aggregation by 50% 11520209

Literature References

PubMed DOI Target Context # Activities
11520209 10.1021/jm010852p Oryctolagus cuniculus 1
11520209 10.1021/jm010852p Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine