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Compound Detail

CHEMBL18859

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CC(/N=c1\c(O)c(O)\c1=N/c1ccc(CC#N)cc1)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18859
Phase Preclinical
Structure Type MOL
InChI Key ASJUFAUUXMPOPJ-SIBCGJTDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
2.61
ALogP
5
HBA
2
HBD
89.0
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N3O2
MW 311.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.43

Activity Summary

IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 340.0 nM 6.47 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