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Compound Detail

CHEMBL101379

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Cc1nc2cnccc2n1CC1CCN(C(=O)/C=C(\c2ccccc2)c2ccc(N)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101379
Phase Preclinical
Structure Type MOL
InChI Key SHRZPPGBHUQHFN-KOEQRZSOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
4.69
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N5O
MW 451.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 5.0 nM 8.3 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