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Compound Detail

CHEMBL326447

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CSc1cccc(N/C(=N/[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)NC#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326447
Phase Preclinical
Structure Type MOL
InChI Key UCJXAMGQXBDIBF-MOPGFXCFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
3.39
ALogP
6
HBA
3
HBD
113.5
PSA (Ų)
0.23
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 C21H21N5O2S
MW 407.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1400.0 nM 5.85 Tested for the vasorelaxant potency in methoxamine contracted rat aorta 7650676

Literature References

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

Data from ChEMBL 36 via Core Engine