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Compound Detail

CHEMBL129743

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CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)Nc2ccc(O)cc2)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129743
Phase Preclinical
Structure Type MOL
InChI Key LQVLAJMHIRBVAF-MSOLQXFVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
2.38
ALogP
6
HBA
4
HBD
133.7
PSA (Ų)
0.21
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 C20H19N5O3
MW 377.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.01

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 2200.0 nM 5.66 Vasorelaxant potency determined by inhibition of methoxamine-contracted rat aort... 8254626

Literature References

PubMed DOI Target Context # Activities
8254626 10.1021/jm00076a027 Rattus norvegicus 2
8254626 10.1021/jm00076a027 Unchecked 1

Data from ChEMBL 36 via Core Engine