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Compound Detail

CHEMBL454168

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CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cnccc2Cl)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454168
Phase Preclinical
Structure Type MOL
InChI Key DKLSANAPYHSDAF-CVEARBPZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

357.8
MW (Da)
2.61
ALogP
5
HBA
2
HBD
95.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClN3O3
MW 357.80
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.27

Activity Summary

EC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-binding cassette sub-family C member 9
CHEMBL1971
 EC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-binding cassette sub-family C member 9 EC50 = 560.0 nM 6.25 Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 ce... 19101153

Literature References

PubMed DOI Target Context # Activities
19101153 10.1016/j.bmc.2008.11.055 ATP-binding cassette sub-family C member 9 2

Data from ChEMBL 36 via Core Engine