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Compound Detail

CHEMBL555304

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COC(=O)c1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL555304
Phase Preclinical
Structure Type MOL
InChI Key RBVQFNNLEJEOIC-UHFFFAOYSA-N
Parent Compound CHEMBL1195757
Active Moiety CHEMBL1195757
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.0
MW (Da)
5.11
ALogP
5
HBA
0
HBD
55.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27Cl2N3O2
MW 496.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus IC50 = 190.0 nM 6.72 Tested for concentration required to inhibit H1 histamine -induced guinea pig il... 7914928

Literature References

PubMed DOI Target Context # Activities
7914928 10.1021/jm00043a009 Oryctolagus cuniculus 1
7914928 10.1021/jm00043a009 Rattus norvegicus 1
7914928 10.1021/jm00043a009 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine