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Compound Detail

CHEMBL485210

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Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485210
Phase Preclinical
Structure Type MOL
InChI Key ITMLWGWTDWJSRZ-PXLXIMEGSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
4.04
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.53
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 C24H20N2O3
MW 384.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.21

Activity Summary

Kd 5 meas. best 7.19
IC50 2 meas. best 6.0
EC50 1 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho guanine nucleotide exchange factor 12
CHEMBL4523477
 Kd 7.19 6.5725 65.0 4
Rho guanine nucleotide exchange factor 12
CHEMBL4523477
 IC50 6.0 5.65 1000.0 2
Bile acid receptor
CHEMBL2047
 EC50 5.29 5.29 5150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho guanine nucleotide exchange factor 12 Kd = 65.0 nM 7.19 Binding affinity to recombinant human LARG (765 to 1138 residues) containing DH-... -
Rho guanine nucleotide exchange factor 12 Kd = 79.0 nM 7.1 Binding affinity to recombinant human LARG (765 to 1138 residues) V1099A mutant ... -
Rho guanine nucleotide exchange factor 12 Kd = 472.0 nM 6.33 Binding affinity to recombinant human LARG (765 to 1138 residues) E982A mutant b... -
Rho guanine nucleotide exchange factor 12 IC50 = 1000.0 nM 6.0 Inhibition of human LARG (765 to 1138 residues) RhoGEF binding to human full len... -
Rho guanine nucleotide exchange factor 12 Kd = 2121.0 nM 5.67 Binding affinity to recombinant human LARG (765 to 1138 residues) K979A mutant b... -
Rho guanine nucleotide exchange factor 12 IC50 = 5000.0 nM 5.3 Inhibition of human LARG (765 to 1138 residues) RhoGEF binding to human full len... -
Bile acid receptor EC50 = 5150.0 nM 5.29 Agonist activity at FXR assessed as activation by cell based luciferase transact... 18815030

Literature References

PubMed DOI Target Context # Activities
18815030 10.1016/j.bmcl.2008.09.027 Bile acid receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine