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Compound Detail

CHEMBL4071761

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Cn1c(=O)c2[nH]c(N3CCN(c4ccccc4O)CC3)nc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071761
Phase Preclinical
Structure Type MOL
InChI Key BSQJIYIHZKBKQD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
-0.01
ALogP
8
HBA
2
HBD
99.4
PSA (Ų)
0.67
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 C17H20N6O3
MW 356.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
dCTP pyrophosphatase 1
CHEMBL3769292
 IC50 5.07 5.07 8600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
dCTP pyrophosphatase 1 IC50 = 8600.0 nM 5.07 Inhibition of human dCTPase 1 28687206

Literature References

PubMed DOI Target Context # Activities
28687206 10.1016/j.bmcl.2017.06.038 dCTP pyrophosphatase 1 2

Data from ChEMBL 36 via Core Engine