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Compound Detail

CHEMBL3092987

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CCCCOC(=O)NS(=O)(=O)c1ccc(CN(CC)CC)cc1-c1ccc(Cn2cncn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092987
Phase Preclinical
Structure Type MOL
InChI Key KLGKINABDGELTC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
4.05
ALogP
8
HBA
1
HBD
106.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N5O4S
MW 499.64
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 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