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Compound Detail

CHEMBL433006

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COC(=O)c1ccncc1C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1

Basic Information

ChEMBL ID CHEMBL433006
Phase Preclinical
Structure Type MOL
InChI Key MBCFIXCSVJVHRY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

474.0
MW (Da)
4.75
ALogP
5
HBA
0
HBD
72.4
PSA (Ų)
0.50
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 C27H24ClN3O3
MW 473.96
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 17000.0 nM 4.77 Concentration required to inhibit PAF-induced maximum aggregation 7914928

Literature References

PubMed DOI Target Context # Activities
7914928 10.1021/jm00043a009 Mus musculus 2
7914928 10.1021/jm00043a009 Oryctolagus cuniculus 1
7914928 10.1021/jm00043a009 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine