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Compound Detail

CHEMBL3794167

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CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCOCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3794167
Phase Preclinical
Structure Type MOL
InChI Key OJHLJXROBUJUPQ-UHFFFAOYSA-N
1
Targets
4
Activities
3
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
1.00
ALogP
8
HBA
2
HBD
103.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5O4
MW 357.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.07

Activity Summary

IC50 2 meas. best 9.3
EC50 1 meas. best 8.52
Kd 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxidized purine nucleoside triphosphate hydrolase
CHEMBL3708265
 Kd 9.4 9.4 0.4 1
Oxidized purine nucleoside triphosphate hydrolase
CHEMBL3708265
 IC50 9.3 9.3 0.5 2
Oxidized purine nucleoside triphosphate hydrolase
CHEMBL3708265
 EC50 8.52 8.52 3.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 26.0 mL.min-1.kg-1 Rattus norvegicus
CL 48.0 mL.min-1.g-1 Homo sapiens
F 64.0 % Rattus norvegicus
Fu 0.077 - Homo sapiens
T1/2 1.353 hr Homo sapiens
T1/2 1.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxidized purine nucleoside triphosphate hydrolase Kd = 0.4 nM 9.4 Binding affinity to recombinant His-tagged MTH1 isoform p18 (M1 to V156 residues... 26878898
Oxidized purine nucleoside triphosphate hydrolase IC50 = 0.5 nM 9.3 Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate 26924380
Oxidized purine nucleoside triphosphate hydrolase IC50 = 0.5 nM 9.3 Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated f... 26878898
Oxidized purine nucleoside triphosphate hydrolase EC50 = 3.0 nM 8.52 Binding affinity to MTH1 in human K562 cells assessed as thermal stabilization p... 26878898

Literature References

PubMed DOI Target Context # Activities
26878898 10.1021/acs.jmedchem.5b01760 ADMET 7
26878898 10.1021/acs.jmedchem.5b01760 Oxidized purine nucleoside triphosphate hydrolase 4
26924380 10.1021/acs.jmedchem.6b00283 Oxidized purine nucleoside triphosphate hydrolase 1
26878898 10.1021/acs.jmedchem.5b01760 MCF7 1
26878898 10.1021/acs.jmedchem.5b01760 NCI-H358 1
26878898 10.1021/acs.jmedchem.5b01760 A549 1
26878898 10.1021/acs.jmedchem.5b01760 U2OS 1
26878898 10.1021/acs.jmedchem.5b01760 No relevant target 1

Data from ChEMBL 36 via Core Engine