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Compound Detail

CHEMBL3782004

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Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3782004
Phase Preclinical
Structure Type MOL
InChI Key PNMYJIOQIAEYQL-UHFFFAOYSA-N
4
Targets
19
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

295.2
MW (Da)
3.61
ALogP
4
HBA
2
HBD
63.8
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12Cl2N4
MW 295.17
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.41

Activity Summary

IC50 12 meas. best 8.52
EC50 6 meas. best 8.12
Kd 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxidized purine nucleoside triphosphate hydrolase
CHEMBL3708265
 IC50 8.52 8.1542 3.0 12
Oxidized purine nucleoside triphosphate hydrolase
CHEMBL3708265
 Kd 8.3 8.3 5.0 1
Oxidized purine nucleoside triphosphate hydrolase
CHEMBL3708265
 EC50 8.12 7.6733 7.6 3
NCI-H358
CHEMBL614135
 EC50 5.51 5.51 3110.0 1
U2OS
CHEMBL615023
 EC50 5.25 5.25 5600.0 1
SW480
CHEMBL612544
 EC50 5.01 5.01 9700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 32.0 mL.min-1.kg-1 Rattus norvegicus
CL 10.67 mL.min-1.kg-1 Homo sapiens
Fu 0.04 - Mus musculus
T1/2 0.065 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxidized purine nucleoside triphosphate hydrolase IC50 = 3.0 nM 8.52 Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated f... 26878898
Oxidized purine nucleoside triphosphate hydrolase IC50 = 5.0 nM 8.3 Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia c... 32184970
Oxidized purine nucleoside triphosphate hydrolase Kd = 5.0 nM 8.3 Binding affinity to recombinant His-tagged MTH1 isoform p18 (M1 to V156 residues... 26878898
Oxidized purine nucleoside triphosphate hydrolase IC50 = 5.0 nM 8.3 Affinity Biochemical interaction: (inhibition of dGTP substrate hydrolysis, use ... -
Oxidized purine nucleoside triphosphate hydrolase IC50 = 5.0 nM 8.3 Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escheric... 31077996
Oxidized purine nucleoside triphosphate hydrolase IC50 = 5.0 nM 8.3 Inhibition of human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) in ... 28280261
Oxidized purine nucleoside triphosphate hydrolase IC50 = 5.0 nM 8.3 Inhibition of recombinant human MTH1 assessed as hydrolysis of dGTP to dGMP and ... 26898335
Oxidized purine nucleoside triphosphate hydrolase IC50 = 7.0 nM 8.15 Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate 26924380
Oxidized purine nucleoside triphosphate hydrolase IC50 = 7.0 nM 8.15 Affinity Biochemical interaction: (PPiLight Inorganic Pyrophosphate assay, 8-oxo... -
Oxidized purine nucleoside triphosphate hydrolase EC50 = 7.6 nM 8.12 Binding affinity to MTH1 in human K562 cells assessed as increase in thermal sta... 28679043
Oxidized purine nucleoside triphosphate hydrolase IC50 = 9.4 nM 8.03 Affinity Biochemical interaction: (PPiLight Inorganic Pyrophosphate assay, 2-OHd... -
Oxidized purine nucleoside triphosphate hydrolase IC50 = 10.0 nM 8.0 Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxod... 26898335
Oxidized purine nucleoside triphosphate hydrolase EC50 = 10.0 nM 8.0 Binding affinity to MTH1 in human K562 cells assessed as thermal stabilization p... 26878898
Oxidized purine nucleoside triphosphate hydrolase IC50 = 12.0 nM 7.92 Inhibition of N-terminal His-tagged full-length recombinant human MTH1 (1 to 156... 28679043
Oxidized purine nucleoside triphosphate hydrolase IC50 = 26.0 nM 7.58 Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia c... 32184970
Oxidized purine nucleoside triphosphate hydrolase EC50 = 125.89 nM 6.9 Binding affinity to MTH1 in human K562 cells assessed as concentration required ... 29485874
NCI-H358 EC50 = 3110.0 nM 5.51 Induction of DNA double strand breaks in human NCI-H358 cells assessed as increa... 28679043
U2OS EC50 = 5600.0 nM 5.25 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 32184970
SW480 EC50 = 9700.0 nM 5.01 Cytotoxicity against human SW480 cells assessed as reduction in cell viability i... 32184970

Literature References

PubMed DOI Target Context # Activities
26878898 10.1021/acs.jmedchem.5b01760 U2OS 9
28679043 10.1021/acschembio.7b00370 ADMET 7
28679043 10.1021/acschembio.7b00370 Unchecked 5
26898335 10.1016/j.bmcl.2016.02.026 Oxidized purine nucleoside triphosphate hydrolase 4
26878898 10.1021/acs.jmedchem.5b01760 Oxidized purine nucleoside triphosphate hydrolase 4
26898335 10.1016/j.bmcl.2016.02.026 NON-PROTEIN TARGET 3
32184970 10.1021/acsmedchemlett.9b00420 Oxidized purine nucleoside triphosphate hydrolase 3
- 10.6019/CHEMBL5723035 Oxidized purine nucleoside triphosphate hydrolase 3
28679043 10.1021/acschembio.7b00370 U2OS 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
28679043 10.1021/acschembio.7b00370 NCI-H358 2
26878898 10.1021/acs.jmedchem.5b01760 SW480 2
28679043 10.1021/acschembio.7b00370 Oxidized purine nucleoside triphosphate hydrolase 2
26898335 10.1016/j.bmcl.2016.02.026 ADMET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
28679043 10.1021/acschembio.7b00370 No relevant target 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
26898335 10.1016/j.bmcl.2016.02.026 NCI-H358 1
26898335 10.1016/j.bmcl.2016.02.026 MRC5 1
26898335 10.1016/j.bmcl.2016.02.026 HMEC 1

Data from ChEMBL 36 via Core Engine