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Compound Detail

CHEMBL50179

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

Basic Information

ChEMBL ID CHEMBL50179
Phase Preclinical
Structure Type MOL
InChI Key GFLVOWLEWGUHGV-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

299.2
MW (Da)
3.88
ALogP
2
HBA
2
HBD
60.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16Cl2N4
MW 299.21
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.06

Activity Summary

IC50 8 meas. best 6.16
EC50 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-TC6
CHEMBL614357
 IC50 6.16 5.77 700.0 2
Beta-TC3
CHEMBL614063
 IC50 6.1 6.1 800.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.42 4.755 3800.0 4
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1
HepG2
CHEMBL395
 EC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-TC6 IC50 = 700.0 nM 6.16 In vitro inhibition of insulin release from murine beta-TC6 cells 11425552
Beta-TC3 IC50 = 800.0 nM 6.1 Ability to repolarize beta-TC3 cell membrane potential 15163199
Rattus norvegicus IC50 = 3800.0 nM 5.42 Effect on insulin release from rat islets 15163199
Unchecked IC50 = 4000.0 nM 5.4 In vitro membrane potential on murine beta-TC3 cells 11425552
Beta-TC6 IC50 = 4200.0 nM 5.38 In vitro ability to inhibit glucose stimulated insulin release in beta-TC6 cells... 15163199
Rattus norvegicus IC50 = 18700.0 nM 4.73 Relaxation of phenylephrine precontracted rat isolated aorta rings. 15163199
Rattus norvegicus IC50 = 18700.0 nM 4.73 In vitro ability to relax phenylephrine contracted rat aorta rings 11425552
HepG2 EC50 = 22000.0 nM 4.66 Effective concentration required for stimulation of glucose utilization in Hepat... 15163199
Rattus norvegicus IC50 = 72000.0 nM 4.14 Efficacy on insulin release from rat islets 15163199

Literature References

PubMed DOI Target Context # Activities
15163199 10.1021/jm031018y Rattus norvegicus 3
15163199 10.1021/jm031018y Beta-TC6 2
15163199 10.1021/jm031018y Beta-TC3 2
15163199 10.1021/jm031018y HepG2 2
11425552 10.1016/s0960-894x(01)00297-9 Beta-TC6 2
15163199 10.1021/jm031018y A10 1
11425552 10.1016/s0960-894x(01)00297-9 Rattus norvegicus 1
11425552 10.1016/s0960-894x(01)00297-9 Unchecked 1

Data from ChEMBL 36 via Core Engine