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Compound Detail

CHEMBL3781316

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CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781316
Phase Preclinical
Structure Type MOL
InChI Key URWCXPXBBITYLR-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

269.1
MW (Da)
3.07
ALogP
4
HBA
2
HBD
63.8
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10Cl2N4
MW 269.14
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.26

Activity Summary

IC50 7 meas. best 9.1
EC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxidized purine nucleoside triphosphate hydrolase
CHEMBL3708265
 IC50 9.1 8.7486 0.8 7
U2OS
CHEMBL615023
 EC50 6.16 6.16 700.0 1
SW480
CHEMBL612544
 EC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 54000.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxidized purine nucleoside triphosphate hydrolase IC50 = 0.8 nM 9.1 Inhibition of recombinant human MTH1 assessed as hydrolysis of dGTP to dGMP and ... 26898335
Oxidized purine nucleoside triphosphate hydrolase IC50 = 0.8 nM 9.1 Inhibition of human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) in ... 28280261
Oxidized purine nucleoside triphosphate hydrolase IC50 = 0.8 nM 9.1 Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia c... 32184970
Oxidized purine nucleoside triphosphate hydrolase IC50 = 0.9 nM 9.05 Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate 26924380
Oxidized purine nucleoside triphosphate hydrolase IC50 = 1.6 nM 8.8 Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxod... 26898335
Oxidized purine nucleoside triphosphate hydrolase IC50 = 4.1 nM 8.39 Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia c... 32184970
Oxidized purine nucleoside triphosphate hydrolase IC50 = 20.0 nM 7.7 Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unkn... 30771603
U2OS EC50 = 700.0 nM 6.16 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 32184970
SW480 EC50 = 3000.0 nM 5.52 Cytotoxicity against human SW480 cells assessed as reduction in cell viability i... 32184970

Literature References

PubMed DOI Target Context # Activities
26898335 10.1016/j.bmcl.2016.02.026 Oxidized purine nucleoside triphosphate hydrolase 4
32184970 10.1021/acsmedchemlett.9b00420 Oxidized purine nucleoside triphosphate hydrolase 4
26898335 10.1016/j.bmcl.2016.02.026 NON-PROTEIN TARGET 3
32184970 10.1021/acsmedchemlett.9b00420 U2OS 2
26898335 10.1016/j.bmcl.2016.02.026 MDCK 2
30771603 10.1016/j.ejmech.2019.02.011 Oxidized purine nucleoside triphosphate hydrolase 2
26898335 10.1016/j.bmcl.2016.02.026 ADMET 2
26898335 10.1016/j.bmcl.2016.02.026 MDA-MB-231 1
26898335 10.1016/j.bmcl.2016.02.026 HeLa 1
26898335 10.1016/j.bmcl.2016.02.026 SW480 1
26898335 10.1016/j.bmcl.2016.02.026 A549 1
26898335 10.1016/j.bmcl.2016.02.026 NCI-H460 1
26898335 10.1016/j.bmcl.2016.02.026 BJ 1
26898335 10.1016/j.bmcl.2016.02.026 HMEC 1
26898335 10.1016/j.bmcl.2016.02.026 MRC5 1
26898335 10.1016/j.bmcl.2016.02.026 NCI-H358 1
26924380 10.1021/acs.jmedchem.6b00283 Oxidized purine nucleoside triphosphate hydrolase 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
26898335 10.1016/j.bmcl.2016.02.026 U2OS 1
26898335 10.1016/j.bmcl.2016.02.026 Liver microsome 1

Data from ChEMBL 36 via Core Engine