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Compound Detail

CHEMBL539286

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CC(c1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539286
Phase Preclinical
Structure Type MOL
InChI Key UPDOITIKRLGBNG-UHFFFAOYSA-N
Parent Compound CHEMBL1189694
Active Moiety CHEMBL1189694
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.0
MW (Da)
5.89
ALogP
3
HBA
0
HBD
29.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27Cl2N3
MW 452.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 5.09 5.09 8200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 8200.0 nM 5.09 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