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Compound Detail

CHEMBL391369

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CC(Cl)(Cl)C(NC(=O)c1ccc(Br)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391369
Phase Preclinical
Structure Type MOL
InChI Key NNTNBYRPLFTPRX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
4.29
ALogP
4
HBA
3
HBD
102.2
PSA (Ų)
0.14
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14BrCl3N6O
MW 504.60
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.54

Activity Summary

EC50 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-sensitive inward rectifier potassium channel 11
CHEMBL1886
 EC50 6.27 6.27 537.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-sensitive inward rectifier potassium channel 11 EC50 = 537.03 nM 6.27 Channel opening activity at human bladder Kir6.2 channel containing SUR2B expres... 17973362

Literature References

PubMed DOI Target Context # Activities
17973362 10.1021/jm7010194 ATP-sensitive inward rectifier potassium channel 11 1

Data from ChEMBL 36 via Core Engine