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Compound Detail

CHEMBL2070953

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COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070953
Phase Preclinical
Structure Type MOL
InChI Key OXQNLLVUVDAEHC-OAQYLSRUSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.31
ALogP
6
HBA
1
HBD
88.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C23H25N3O4S2
MW 471.60
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.06

Activity Summary

EC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium voltage-gated channel subfamily KQT member 1
CHEMBL1866
 EC50 6.58 6.58 260.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 18.0 mL.min-1.kg-1 Homo sapiens
CL 64.7 mL.min-1.kg-1 Rattus norvegicus
Fu 0.006 - Homo sapiens
Fu 0.007 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium voltage-gated channel subfamily KQT member 1 EC50 = 260.0 nM 6.58 Activation of Kv7.1 channel expressed in CHO cells assessed as depolarization-in... 22910039

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 18
- 10.6019/CHEMBL5303304 HEK-293T 16
- 10.6019/CHEMBL5303304 U2OS 8
22910039 10.1016/j.bmcl.2012.07.060 Liver microsomes 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
22910039 10.1016/j.bmcl.2012.07.060 Potassium voltage-gated channel subfamily KQT member 2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
22910039 10.1016/j.bmcl.2012.07.060 Plasma 2
22910039 10.1016/j.bmcl.2012.07.060 Voltage-gated inwardly rectifying potassium channel KCNH2 2
22910039 10.1016/j.bmcl.2012.07.060 Unchecked 2
22910039 10.1016/j.bmcl.2012.07.060 Potassium voltage-gated channel subfamily KQT member 4 2
22910039 10.1016/j.bmcl.2012.07.060 Potassium voltage-gated channel subfamily KQT member 1 2
22910039 10.1016/j.bmcl.2012.07.060 Sodium-dependent dopamine transporter 1
22910039 10.1016/j.bmcl.2012.07.060 5-hydroxytryptamine receptor 2B 1
22910039 10.1016/j.bmcl.2012.07.060 Cannabinoid receptor 1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
22910039 10.1016/j.bmcl.2012.07.060 Voltage-gated L-type calcium channel 1
22910039 10.1016/j.bmcl.2012.07.060 Adenosine receptor A3 1
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 1

Data from ChEMBL 36 via Core Engine