Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4071212

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#Cc1c(-c2cccs2)nc(SCc2cccc(CC(=O)O)c2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071212
Phase Preclinical
Structure Type MOL
InChI Key RJQYGCGMQYVVIB-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
3.29
ALogP
6
HBA
2
HBD
106.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N3O3S2
MW 383.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.93

Activity Summary

IC50 5 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase
CHEMBL4105941
 IC50 8.0 7.9633 10.0 3
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 12700.0 ng.hr.mL-1 Mus musculus
AUC 36600.0 ng.hr.mL-1 Mus musculus
AUC 19200.0 ng.hr.mL-1 Mus musculus
AUC 10700.0 ng.hr.mL-1 Mus musculus
CL 0.78 mL.min-1.kg-1 Mus musculus
Cmax 6702.31 nM Mus musculus
F 12.0 % Mus musculus
T1/2 5.33 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase IC50 = 10.0 nM 8.0 Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) ... -
Unchecked IC50 = 10.0 nM 8.0 ACMSD1 Inhibition Assay: The pre-assay mixture consisting of 3-hydroxyanthranili... -
Unchecked IC50 = 10.0 nM 8.0 spectrophotometrical in vitro assay: The pre-assay mixture consisting of 3-hydro... -
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase IC50 = 10.0 nM 8.0 Spectrophotometrical In Vitro Assay: The activity of compounds 1-19 and 21-23 as... -
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase IC50 = 13.0 nM 7.89 Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate b... 29345930

Literature References

PubMed DOI Target Context # Activities
29345930 10.1021/acs.jmedchem.7b01254 Mus musculus 9
29345930 10.1021/acs.jmedchem.7b01254 Unchecked 5
29345930 10.1021/acs.jmedchem.7b01254 ADMET 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
29345930 10.1021/acs.jmedchem.7b01254 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase 2
29345930 10.1021/acs.jmedchem.7b01254 HepG2 1
29345930 10.1021/acs.jmedchem.7b01254 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29345930 10.1021/acs.jmedchem.7b01254 MDCK-MDR1 1
29345930 10.1021/acs.jmedchem.7b01254 No relevant target 1
29345930 10.1021/acs.jmedchem.7b01254 Blood 1
29345930 10.1021/acs.jmedchem.7b01254 Nuclear receptor subfamily 1 group I member 2 1
29345930 10.1021/acs.jmedchem.7b01254 Vitamin D3 receptor 1
29345930 10.1021/acs.jmedchem.7b01254 Kidney 1
29345930 10.1021/acs.jmedchem.7b01254 Liver 1
29345930 10.1021/acs.jmedchem.7b01254 Glucocorticoid receptor 1
29345930 10.1021/acs.jmedchem.7b01254 Cytochrome P450 3A4 1
29345930 10.1021/acs.jmedchem.7b01254 Cytochrome P450 2D6 1
29345930 10.1021/acs.jmedchem.7b01254 Cytochrome P450 2C19 1
29345930 10.1021/acs.jmedchem.7b01254 Cytochrome P450 3A1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine