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Compound Detail

CHEMBL3780032

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

Basic Information

ChEMBL ID CHEMBL3780032
Phase Preclinical
Structure Type MOL
InChI Key KSDLEEOLOILXMG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

211.3
MW (Da)
0.76
ALogP
5
HBA
2
HBD
81.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H17N3O2
MW 211.26
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxidized purine nucleoside triphosphate hydrolase
CHEMBL3708265
 IC50 9.22 9.22 0.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7500.0 mL.min-1.g-1 Homo sapiens
CL 60000.0 mL.min-1.g-1 Mus musculus
Fu 0.46 - Homo sapiens
T1/2 5.5 hr Homo sapiens
T1/2 1.5 hr Mus musculus
T1/2 86.0 hr Rattus norvegicus
T1/2 58.0 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 = 0.6 nM 9.22 Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxod... 26898335

Literature References

PubMed DOI Target Context # Activities
26898335 10.1016/j.bmcl.2016.02.026 NON-PROTEIN TARGET 6
26898335 10.1016/j.bmcl.2016.02.026 ADMET 6
26898335 10.1016/j.bmcl.2016.02.026 Tyrosine-protein kinase ABL1 4
26898335 10.1016/j.bmcl.2016.02.026 Oxidized purine nucleoside triphosphate hydrolase 4
26898335 10.1016/j.bmcl.2016.02.026 Mast/stem cell growth factor receptor Kit 3
26898335 10.1016/j.bmcl.2016.02.026 BJ 2
26898335 10.1016/j.bmcl.2016.02.026 Epidermal growth factor receptor 2
26898335 10.1016/j.bmcl.2016.02.026 SW480 2
26898335 10.1016/j.bmcl.2016.02.026 MDA-MB-231 2
26898335 10.1016/j.bmcl.2016.02.026 Liver microsome 2
26898335 10.1016/j.bmcl.2016.02.026 U2OS 2
26898335 10.1016/j.bmcl.2016.02.026 Serine/threonine-protein kinase B-raf 2
26898335 10.1016/j.bmcl.2016.02.026 NCI-H460 2
26898335 10.1016/j.bmcl.2016.02.026 MRC5 2
26898335 10.1016/j.bmcl.2016.02.026 HeLa 2
26898335 10.1016/j.bmcl.2016.02.026 A549 2
26898335 10.1016/j.bmcl.2016.02.026 Plasma 2
26898335 10.1016/j.bmcl.2016.02.026 HMEC 2
26898335 10.1016/j.bmcl.2016.02.026 NCI-H358 2
26898335 10.1016/j.bmcl.2016.02.026 Molecular identity unknown 2

Data from ChEMBL 36 via Core Engine