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Compound Detail

CHEMBL417465

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

Basic Information

ChEMBL ID CHEMBL417465
Phase Preclinical
Structure Type MOL
InChI Key ZGWBHTSVFICBRG-OLZOCXBDSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
0.78
ALogP
5
HBA
3
HBD
113.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N5O2
MW 299.33
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.15

Activity Summary

IC50 2 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 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 200.0 nM 6.7 Tested for the vasorelaxant potency in methoxamine contracted rat aorta 7650676
Rattus norvegicus IC50 = 200.0 nM 6.7 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 5
7650676 10.1021/jm00017a007 Rattus norvegicus 3
- 10.1016/S0960-894X(01)80346-2 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine