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Compound Detail

CHEMBL96267

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CCC(C)(C)/N=C(\NC#N)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL96267
Phase Preclinical
Structure Type MOL
InChI Key ZCKSLPPDLALDPJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
2.89
ALogP
4
HBA
2
HBD
97.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27N5O2S
MW 377.51
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.73

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 12800.0 nM 4.89 Inhibitory concentration against methoxamine-induced contractions in rat aorta 9464357

Literature References

PubMed DOI Target Context # Activities
9464357 10.1021/jm970762d Rattus norvegicus 2
9464357 10.1021/jm970762d Sulfonylurea receptor 2, Kir6.2 1

Data from ChEMBL 36 via Core Engine