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Compound Detail

CHEMBL345773

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CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(S)n2)cc1

Basic Information

ChEMBL ID CHEMBL345773
Phase Preclinical
Structure Type MOL
InChI Key HYAXYHNNVWDVDK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
6.13
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N4O3S
MW 484.58
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 760.0 nM 6.12 Inhibition of specific binding of [125I]angiotensin II (0.2 nM) to angiotensin I... 8978851

Literature References

PubMed DOI Target Context # Activities
8978851 10.1021/jm960547h Unchecked 1
8978851 10.1021/jm960547h Angiotensin II receptor 1
8978851 10.1021/jm960547h Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine