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Compound Detail

CHEMBL4067987

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O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067987
Phase Preclinical
Structure Type MOL
InChI Key ZHKYFABMIZSJPM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.9
MW (Da)
3.78
ALogP
5
HBA
1
HBD
78.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN4O3
MW 400.87
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.03

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
dCTP pyrophosphatase 1
CHEMBL3769292
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
dCTP pyrophosphatase 1 IC50 = 1100.0 nM 5.96 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