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Compound Detail

CHEMBL5170373

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CC(=O)NCC#CCN(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170373
Phase Preclinical
Structure Type MOL
InChI Key VCTCGSMADLUHJV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.4
MW (Da)
4.44
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18F6N2O2
MW 456.39
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA polymerase theta
CHEMBL6025
 IC50 9.09 9.09 0.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 832.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA polymerase theta IC50 = 0.82 nM 9.09 Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expr... 36126059

Literature References

PubMed DOI Target Context # Activities
36126059 10.1021/acs.jmedchem.2c00998 DNA polymerase theta 1
36126059 10.1021/acs.jmedchem.2c00998 ADMET 1

Data from ChEMBL 36 via Core Engine