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Compound Detail

CHEMBL101198

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Cc1nc2cnccc2n1CC1CCN(C(=O)CC(Nc2ccc(N)cc2)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101198
Phase Preclinical
Structure Type MOL
InChI Key FZJJYTXTEUYVGC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
4.80
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.38
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 C28H32N6O
MW 468.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 29.0 nM 7.54 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