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Compound Detail

CHEMBL1081188

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COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1081188
Phase Preclinical
Structure Type MOL
InChI Key UTAJHKSGYJSZBR-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
4.51
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O3
MW 360.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.39

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium channel subfamily K member 3
CHEMBL2321613
 IC50 8.4 7.95 4.0 4
Potassium channel subfamily K member 9
CHEMBL2321614
 IC50 6.41 6.1367 390.0 3
Metabotropic glutamate receptor 5
CHEMBL2564
 IC50 5.87 5.87 1350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium channel subfamily K member 3 IC50 = 4.0 nM 8.4 Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux as... 25017033
Potassium channel subfamily K member 3 IC50 = 16.0 nM 7.8 Inhibition of TASK-1 (unknown origin) expressed in CHO cells by QPatch assay 25017033
Potassium channel subfamily K member 3 IC50 = 16.0 nM 7.8 Inhibition of human TASK1 expressed in CHO cells by Qpatch HT platform based ass... 31260312
Potassium channel subfamily K member 3 IC50 = 16.0 nM 7.8 Inhibition of human TASK-1 expressed in CHO cells assessed as inhibition of chan... 36378530
Potassium channel subfamily K member 9 IC50 = 390.0 nM 6.41 Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux as... 25017033
Potassium channel subfamily K member 9 IC50 = 990.0 nM 6.0 Inhibition of TASK-3 (unknown origin) expressed in HEK293 cells by QPatch assay 25017033
Potassium channel subfamily K member 9 IC50 = 990.0 nM 6.0 Inhibition of human TASK3 expressed in CHO cells by Qpatch HT platform based ass... 31260312
Metabotropic glutamate receptor 5 IC50 = 1350.0 nM 5.87 Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as i... 19875287

Literature References

PubMed DOI Target Context # Activities
25017033 10.1016/j.bmcl.2014.06.032 No relevant target 8
- 10.6019/CHEMBL5303304 U2OS 8
- 10.6019/CHEMBL5303304 Fibroblast 6
25017033 10.1016/j.bmcl.2014.06.032 Unchecked 4
25017033 10.1016/j.bmcl.2014.06.032 Potassium channel subfamily K member 3 3
25017033 10.1016/j.bmcl.2014.06.032 Potassium channel subfamily K member 9 2
19875287 10.1016/j.bmcl.2009.10.059 Metabotropic glutamate receptor 5 2
- 10.6019/CHEMBL5303304 HEK-293T 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
- 10.6019/CHEMBL5665443 DNA-3-methyladenine glycosylase 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
36378530 10.1021/acs.jmedchem.1c00378 Potassium channel subfamily K member 3 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
31260312 10.1021/acs.jmedchem.9b00248 Potassium channel subfamily K member 9 1
31260312 10.1021/acs.jmedchem.9b00248 Potassium channel subfamily K member 3 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
25017033 10.1016/j.bmcl.2014.06.032 Inward rectifier potassium channel 2 1
25017033 10.1016/j.bmcl.2014.06.032 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine