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Compound Detail

CHEMBL19196

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N#Cc1ccc(/N=c2\c(O)c(O)\c2=N/C(CO)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19196
Phase Preclinical
Structure Type MOL
InChI Key IXYUTFZQOLQHRA-QLBLWQCWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
1.71
ALogP
6
HBA
3
HBD
109.2
PSA (Ų)
0.67
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 C19H15N3O3
MW 333.35
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.84 4.84 14300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 14300.0 nM 4.84 In vitro inhibitory concentration that relaxes KCL induced contraction in rat de... 10737752

Literature References

PubMed DOI Target Context # Activities
10737752 10.1021/jm9905099 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine