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Compound Detail

CHEMBL458603

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Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458603
Phase Preclinical
Structure Type MOL
InChI Key ZQWBOKJVVYNKTL-AUEPDCJTSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

436.8
MW (Da)
6.57
ALogP
5
HBA
0
HBD
38.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H12Cl3N3OS
MW 436.75
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.92

Activity Summary

EC50 11 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 1 group I member 3
CHEMBL5503
 EC50 8.3 7.114 5.0 10
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.0 6.0 990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor subfamily 1 group I member 3 EC50 = 5.0 nM 8.3 Agonist activity at human CAR 27652492
Nuclear receptor subfamily 1 group I member 3 EC50 = 12.0 nM 7.92 Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hr... 36756805
Nuclear receptor subfamily 1 group I member 3 EC50 = 13.0 nM 7.89 Agonist activity at human CAR LBD (151 to 349 residues) expressed in HepG2 cells... 37473690
Nuclear receptor subfamily 1 group I member 3 EC50 = 20.0 nM 7.7 Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells... 27145071
Nuclear receptor subfamily 1 group I member 3 EC50 = 49.0 nM 7.31 Agonist activity at Polyhistidine-tagged human CAR LBD expressed in Escherichia ... 30702885
Nuclear receptor subfamily 1 group I member 3 EC50 = 75.0 nM 7.12 Agonist activity at human CAR expressed in HEK293 cells by luciferase reporter g... 25305688
Nuclear receptor subfamily 1 group I member 3 EC50 = 510.0 nM 6.29 Agonist activity at human CAR3 expressed in African green monkey COS-1 cells cot... 27145071
Nuclear receptor subfamily 1 group I member 3 EC50 = 570.0 nM 6.24 Agonist activity at human constitutive androstane receptor expressed in HepG2 ce... 31247375
Nuclear receptor subfamily 1 group I member 3 EC50 = 620.0 nM 6.21 Agonist activity at human CAR transfected in human HepG2 cells cotransfected wit... 31312405
Nuclear receptor subfamily 1 group I member 3 EC50 = 690.0 nM 6.16 Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by f... 36756805
Nuclear receptor subfamily 1 group I member 2 EC50 = 990.0 nM 6.0 Agonist activity at human PXR transfected in human HepG2 cells cotransfected wit... 31312405

Literature References

PubMed DOI Target Context # Activities
31247375 10.1016/j.ejmech.2019.06.031 Nuclear receptor subfamily 1 group I member 3 10
- 10.6019/CHEMBL5303304 U2OS 7
22019630 10.1124/dmd.111.042879 Nuclear receptor subfamily 1 group I member 3 7
36756805 10.1021/acs.jmedchem.2c01140 Unchecked 7
27145071 10.1021/acs.jmedchem.5b01891 Nuclear receptor subfamily 1 group I member 3 6
- 10.6019/CHEMBL5303304 Fibroblast 5
31312405 10.1021/acsmedchemlett.9b00079 Nuclear receptor subfamily 1 group I member 3 4
- 10.6019/CHEMBL5303304 HEK-293T 4
- 10.6019/CHEMBL5724696 TERT-RPE1 4
18983136 10.1021/jm800731b Nuclear receptor subfamily 1 group I member 3 3
31312405 10.1021/acsmedchemlett.9b00079 Nuclear receptor subfamily 1 group I member 2 3
31247375 10.1016/j.ejmech.2019.06.031 No relevant target 3
36756805 10.1021/acs.jmedchem.2c01140 Nuclear receptor subfamily 1 group I member 2 2
36756805 10.1021/acs.jmedchem.2c01140 Nuclear receptor subfamily 1 group I member 3 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
31247375 10.1016/j.ejmech.2019.06.031 Nuclear receptor subfamily 1 group I member 2 1
31312405 10.1021/acsmedchemlett.9b00079 HepG2 1
27145071 10.1021/acs.jmedchem.5b01891 HepG2 1
23439660 10.1124/dmd.112.050401 Nuclear receptor subfamily 1 group I member 3 1

Data from ChEMBL 36 via Core Engine