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

CHEMBL4072240

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(-c3nnn[nH]3)c2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072240
Phase Preclinical
Structure Type MOL
InChI Key VCDQAPTULMMFKX-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
9
PK Parameters
16
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
2.84
ALogP
8
HBA
2
HBD
124.0
PSA (Ų)
0.39
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 C17H11N7OS2
MW 393.46
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.62

Activity Summary

IC50 6 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase
CHEMBL4105941
 IC50 8.52 8.3733 3.0 3
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 7.0 7.0 100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1620.0 ng.hr.mL-1 Mus musculus
AUC 2830.0 ng.hr.mL-1 Mus musculus
AUC 4290.0 ng.hr.mL-1 Mus musculus
AUC 6900.0 ng.hr.mL-1 Mus musculus
CL 1.2 mL.min-1.kg-1 Mus musculus
Cmax 648.1 nM Mus musculus
F 2.3 % Mus musculus
T1/2 4.02 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 = 3.0 nM 8.52 Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate b... 29345930
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase IC50 = 5.0 nM 8.3 Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) ... -
Unchecked IC50 = 5.0 nM 8.3 ACMSD1 Inhibition Assay: The pre-assay mixture consisting of 3-hydroxyanthranili... -
Unchecked IC50 = 5.0 nM 8.3 spectrophotometrical in vitro assay: The pre-assay mixture consisting of 3-hydro... -
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase IC50 = 5.0 nM 8.3 Spectrophotometrical In Vitro Assay: The activity of compounds 1-19 and 21-23 as... -
Cytochrome P450 2C19 IC50 = 100.0 nM 7.0 Inhibition of recombinant human CYP2C19 expressed in baculosomes expression syst... 29345930

Literature References

PubMed DOI Target Context # Activities
29345930 10.1021/acs.jmedchem.7b01254 Mus musculus 7
29345930 10.1021/acs.jmedchem.7b01254 Unchecked 5
29345930 10.1021/acs.jmedchem.7b01254 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase 2
29345930 10.1021/acs.jmedchem.7b01254 ADMET 2
29345930 10.1021/acs.jmedchem.7b01254 Bile acid receptor 1
29345930 10.1021/acs.jmedchem.7b01254 Glucocorticoid receptor 1
29345930 10.1021/acs.jmedchem.7b01254 Vitamin D3 receptor 1
29345930 10.1021/acs.jmedchem.7b01254 Nuclear receptor subfamily 1 group I member 2 1
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 Kidney 1
29345930 10.1021/acs.jmedchem.7b01254 Liver 1
29345930 10.1021/acs.jmedchem.7b01254 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine