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Compound Detail

CHEMBL4086571

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O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086571
Phase Preclinical
Structure Type MOL
InChI Key MNRKLXQFUWBDKX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

505.5
MW (Da)
2.94
ALogP
6
HBA
1
HBD
95.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F3N5O3S
MW 505.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -2.16

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
dCTP pyrophosphatase 1
CHEMBL3769292
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
dCTP pyrophosphatase 1 IC50 = 250.0 nM 6.6 Inhibition of human full length N-terminal His-tagged dCTPase expressed in Esche... 28508636

Literature References

PubMed DOI Target Context # Activities
28508636 10.1021/acs.jmedchem.7b00182 dCTP pyrophosphatase 1 1

Data from ChEMBL 36 via Core Engine