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Compound Detail

CHEMBL111332

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CC(C)/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111332
Phase Preclinical
Structure Type MOL
InChI Key CQWYDMCYSCAHLR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

271.1
MW (Da)
3.24
ALogP
2
HBA
2
HBD
60.2
PSA (Ų)
0.38
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 C11H12Cl2N4
MW 271.15
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 52000.0 nM 4.28 Relaxation of phenylephrine precontracted rat isolated aorta rings. 15163199

Literature References

PubMed DOI Target Context # Activities
15163199 10.1021/jm031018y Beta-TC6 2
15163199 10.1021/jm031018y Rattus norvegicus 1
15163199 10.1021/jm031018y Beta-TC3 1

Data from ChEMBL 36 via Core Engine