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Compound Detail

CHEMBL19999

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CCc1cc(C#N)ccc1C/N=c1\c(O)c(O)\c1=N/C(C)(C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19999
Phase Preclinical
Structure Type MOL
InChI Key AQUGPTSZGLLOMO-BMJUYKDLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.60
ALogP
5
HBA
2
HBD
89.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3O2
MW 325.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 110.0 nM 6.96 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