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Compound Detail

CHEMBL3092968

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CCCCC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2cncn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092968
Phase Preclinical
Structure Type MOL
InChI Key GKMYGASNMNGSHW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
4.19
ALogP
6
HBA
1
HBD
94.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N4O3S
MW 454.60
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 31.0 nM 7.51 Displacement of [125I]-Ang-2 from AT2 receptor in porcine myometrial membranes a... 24200932

Literature References

PubMed DOI Target Context # Activities
24200932 10.1016/j.bmc.2013.10.017 Unchecked 2

Data from ChEMBL 36 via Core Engine