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Compound Detail

CHEMBL4062089

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COc1ccccc1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062089
Phase Preclinical
Structure Type MOL
InChI Key UWCWIVLKCRRSNO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.9
MW (Da)
2.86
ALogP
6
HBA
0
HBD
67.7
PSA (Ų)
0.64
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 C22H21ClN4O3
MW 424.89
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.72

Activity Summary

IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
dCTP pyrophosphatase 1
CHEMBL3769292
 IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
dCTP pyrophosphatase 1 IC50 = 660.0 nM 6.18 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