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Compound Detail

CHEMBL328308

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CCC(C)(C)/N=C(\NC#N)Nc1ccc(I)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328308
Phase Preclinical
Structure Type MOL
InChI Key PSCXSSQRAGJZST-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

356.2
MW (Da)
3.32
ALogP
2
HBA
2
HBD
60.2
PSA (Ų)
0.29
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 C13H17IN4
MW 356.21
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 8.85
Ki 1 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 8.85 8.85 1.4 1
Sulfonylurea receptor 2, Kir6.2
CHEMBL2095198
 Ki 7.13 7.13 74.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1.4 nM 8.85 Inhibitory concentration against methoxamine-induced contractions in rat aorta 9464357
Sulfonylurea receptor 2, Kir6.2 Ki = 74.0 nM 7.13 Binding affinity was determined by displacement of [3H]P1075 from its binding si... 9464357

Literature References

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

Data from ChEMBL 36 via Core Engine