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Compound Detail

CHEMBL173952

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CC/N=C(/NC#N)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173952
Phase Preclinical
Structure Type MOL
InChI Key AHAASCKCEGQFIO-KGLIPLIRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
1.17
ALogP
5
HBA
3
HBD
113.5
PSA (Ų)
0.33
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 C16H19N5O2
MW 313.36
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.06

Activity Summary

IC50 1 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 380.0 nM 6.42 Vasorelaxant potency required to relax methoxamine contracted male Wistar Kyoto ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80662-9 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine