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Compound Detail

CHEMBL19558

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CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19558
Phase Preclinical
Structure Type MOL
InChI Key DIBIQYKOAPSZER-YXZJEIOKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

317.8
MW (Da)
2.30
ALogP
5
HBA
2
HBD
89.0
PSA (Ų)
0.89
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 C16H16ClN3O2
MW 317.78
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 140.0 nM 6.85 In vitro inhibitory concentration that relaxed KCL induced contraction in rat de... 10737753

Literature References

PubMed DOI Target Context # Activities
10737753 10.1021/jm9905108 Rattus norvegicus 3

Data from ChEMBL 36 via Core Engine