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Compound Detail

CHEMBL326674

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COC(=O)c1cc2ccccc2n1[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326674
Phase Preclinical
Structure Type MOL
InChI Key VCLAKGYAFDHQHF-UXHICEINSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.42
ALogP
6
HBA
1
HBD
84.5
PSA (Ų)
0.69
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 C22H20N2O4
MW 376.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.08

Activity Summary

IC50 2 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.48 4.48 33000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 33100.0 nM 4.48 Tested for the vasorelaxant potency in methoxamine contracted rat aorta 7650676
Rattus norvegicus IC50 = 33000.0 nM 4.48 Vasorelaxant potency determined by measurement of IC50 value for relaxation of r... 9016325

Literature References

PubMed DOI Target Context # Activities
7650676 10.1021/jm00017a007 Rattus norvegicus 3
9016325 10.1021/jm9605905 Rattus norvegicus 3

Data from ChEMBL 36 via Core Engine