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Compound Detail

CHEMBL19799

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CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1c(C)cc(C)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19799
Phase Preclinical
Structure Type MOL
InChI Key DHJVRVNRQCMRIE-SIBCGJTDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

334.9
MW (Da)
3.43
ALogP
4
HBA
2
HBD
65.2
PSA (Ų)
0.90
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 C18H23ClN2O2
MW 334.85
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 200.0 nM 6.7 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 1

Data from ChEMBL 36 via Core Engine