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Compound Detail

CHEMBL5188048

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O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N(CC#Cc1cccnn1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188048
Phase Preclinical
Structure Type MOL
InChI Key SCSRPWBBDHKGCX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

463.4
MW (Da)
5.14
ALogP
3
HBA
0
HBD
46.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15F6N3O
MW 463.38
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA polymerase theta
CHEMBL6025
 IC50 8.85 8.85 1.4 1

Pharmacokinetic Data

Parameter Value Units Species
CL 31.0 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 = 1.4 nM 8.85 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