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Compound Detail

CHEMBL110501

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C[C@@H](/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110501
Phase Preclinical
Structure Type MOL
InChI Key RYSKTLLXZVCHLP-LLVKDONJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

333.2
MW (Da)
4.59
ALogP
2
HBA
2
HBD
60.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14Cl2N4
MW 333.22
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.25

Activity Summary

IC50 2 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-TC6
CHEMBL614357
 IC50 4.79 4.79 16100.0 1
Rattus norvegicus
CHEMBL376
 IC50 4.36 4.36 43800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-TC6 IC50 = 16100.0 nM 4.79 In vitro ability to inhibit glucose stimulated insulin release in beta-TC6 cells... 15163199
Rattus norvegicus IC50 = 43800.0 nM 4.36 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