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Compound Detail

CHEMBL148342

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COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL148342
Phase Preclinical
Structure Type MOL
InChI Key IXKPEYHRIVQTCU-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
5.43
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26F2N2O3
MW 500.55
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.27

Activity Summary

IC50 10 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium channel subfamily K member 3
CHEMBL2321613
 IC50 8.15 7.805 7.0 4
Potassium channel subfamily K member 9
CHEMBL4295
 IC50 7.44 7.44 36.0 1
Potassium channel subfamily K member 9
CHEMBL2321614
 IC50 7.16 6.83 70.0 2
Potassium voltage-gated channel subfamily A member 5
CHEMBL4306
 IC50 5.92 5.92 1200.0 1
Potassium channel subfamily K member 17
CHEMBL4523433
 IC50 5.09 5.09 8100.0 1
Potassium channel subfamily K member 5
CHEMBL4523157
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium channel subfamily K member 3 IC50 = 7.0 nM 8.15 Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux as... 25017033
Potassium channel subfamily K member 3 IC50 = 7.0 nM 8.15 Inhibition of human TASK1 expressed in CHO cells by Inside-out macro-patches bas... 31260312
Potassium channel subfamily K member 3 IC50 = 35.0 nM 7.46 Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage cla... 31260312
Potassium channel subfamily K member 3 IC50 = 35.0 nM 7.46 Inhibition of human TASK-1 expressed in Xenopus laevis oocytes assessed as inhib... 36378530
Potassium channel subfamily K member 9 IC50 = 36.0 nM 7.44 Inhibition of rat TASK3 expressed in (FRT) epithelial cells by chamber based ele... 31260312
Potassium channel subfamily K member 9 IC50 = 70.0 nM 7.16 Inhibition of human TASK3 expressed in CHO cells by Inside-out macro-patches bas... 31260312
Potassium channel subfamily K member 9 IC50 = 318.0 nM 6.5 Inhibition of human TASK3 expressed in Xenopus oocytes by whole cell voltage cla... 31260312
Potassium voltage-gated channel subfamily A member 5 IC50 = 1200.0 nM 5.92 Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in X... 12570371
Potassium channel subfamily K member 17 IC50 = 8100.0 nM 5.09 Inhibition of human TASK4 expressed in CHO cells by Inside-out macro-patches bas... 31260312
Potassium channel subfamily K member 5 IC50 = 12000.0 nM 4.92 Inhibition of human TASK2 expressed in CHO cells by Inside-out macro-patches bas... 31260312

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 4
31260312 10.1021/acs.jmedchem.9b00248 Potassium channel subfamily K member 9 3
- 10.6019/CHEMBL5303304 U2OS 3
31260312 10.1021/acs.jmedchem.9b00248 Potassium channel subfamily K member 3 2
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
12570371 10.1021/jm0210461 Potassium voltage-gated channel subfamily A member 5 1
- 10.6019/CHEMBL5665443 Single-strand selective monofunctional uracil DNA glycosylase 1
- 10.6019/CHEMBL5665443 N-glycosylase/DNA lyase 1
- 10.6019/CHEMBL5665443 Endonuclease III-like protein 1 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 2 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 1 1
- 10.6019/CHEMBL5665443 Adenine DNA glycosylase 1
- 10.6019/CHEMBL5665443 DNA-3-methyladenine glycosylase 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
- 10.6019/CHEMBL5303304 HEK-293T 1
36378530 10.1021/acs.jmedchem.1c00378 Potassium channel subfamily K member 3 1
31260312 10.1021/acs.jmedchem.9b00248 Unchecked 1
31260312 10.1021/acs.jmedchem.9b00248 Potassium channel subfamily K member 17 1
31260312 10.1021/acs.jmedchem.9b00248 Potassium channel subfamily K member 5 1
25017033 10.1016/j.bmcl.2014.06.032 Unchecked 1

Data from ChEMBL 36 via Core Engine