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Compound Detail

CHEMBL93344

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CCC(C)(C)/N=C(\NC#N)Nc1ccc(I)c(N=[N+]=[N-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93344
Phase Preclinical
Structure Type MOL
InChI Key YBNICIGGFUYGDZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.2
MW (Da)
4.26
ALogP
3
HBA
2
HBD
109.0
PSA (Ų)
0.12
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16IN7
MW 397.22
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.93

Activity Summary

Ki 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptor 2, Kir6.2
CHEMBL2095198
 Ki 7.24 7.24 57.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptor 2, Kir6.2 Ki = 57.0 nM 7.24 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 1

Data from ChEMBL 36 via Core Engine