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Compound Detail

CHEMBL3781661

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Cc1cnc(N)nc1OCC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781661
Phase Preclinical
Structure Type MOL
InChI Key RIIXFTDSRRAVDS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
18
Publications
0
Known Names

Molecular Properties

195.3
MW (Da)
1.79
ALogP
4
HBA
1
HBD
61.0
PSA (Ų)
0.78
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 C10H17N3O
MW 195.27
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxidized purine nucleoside triphosphate hydrolase
CHEMBL3708265
 IC50 9.7 9.7 0.2 2

Pharmacokinetic Data

Parameter Value Units Species
CL 82000.0 mL.min-1.g-1 Homo sapiens
CL 280000.0 mL.min-1.g-1 Mus musculus
T1/2 0.5 hr Homo sapiens
T1/2 0.3 hr Mus musculus
T1/2 20.0 hr Rattus norvegicus
T1/2 19.0 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 = 0.2 nM 9.7 Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxod... 26898335
Oxidized purine nucleoside triphosphate hydrolase IC50 = 0.2 nM 9.7 Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia c... 32184970

Literature References

PubMed DOI Target Context # Activities
26898335 10.1016/j.bmcl.2016.02.026 ADMET 6
26898335 10.1016/j.bmcl.2016.02.026 NON-PROTEIN TARGET 6
26898335 10.1016/j.bmcl.2016.02.026 Oxidized purine nucleoside triphosphate hydrolase 3
26898335 10.1016/j.bmcl.2016.02.026 NCI-H358 2
26898335 10.1016/j.bmcl.2016.02.026 MRC5 2
26898335 10.1016/j.bmcl.2016.02.026 HMEC 2
26898335 10.1016/j.bmcl.2016.02.026 BJ 2
26898335 10.1016/j.bmcl.2016.02.026 NCI-H460 2
26898335 10.1016/j.bmcl.2016.02.026 A549 2
26898335 10.1016/j.bmcl.2016.02.026 HeLa 2
26898335 10.1016/j.bmcl.2016.02.026 MDA-MB-231 2
26898335 10.1016/j.bmcl.2016.02.026 SW480 2
26898335 10.1016/j.bmcl.2016.02.026 U2OS 2
26898335 10.1016/j.bmcl.2016.02.026 Plasma 2
26898335 10.1016/j.bmcl.2016.02.026 Liver microsome 2
26898335 10.1016/j.bmcl.2016.02.026 MDCK 2
32184970 10.1021/acsmedchemlett.9b00420 Oxidized purine nucleoside triphosphate hydrolase 1
26898335 10.1016/j.bmcl.2016.02.026 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine