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Compound Detail

CHEMBL372547

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CC(C)n1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCO)sc21

Basic Information

ChEMBL ID CHEMBL372547
Phase Preclinical
Structure Type MOL
InChI Key FSUGKFSNWLHIRH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.9
MW (Da)
3.57
ALogP
5
HBA
2
HBD
71.3
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 C21H19ClN2O3S
MW 414.91
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.94

Activity Summary

IC50 2 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
IC50 5.57 5.57 2700.0 1
DNA polymerase catalytic subunit
CHEMBL3414
IC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
16134946 10.1021/jm050162b DNA polymerase catalytic subunit 1
16134946 10.1021/jm050162b HFF 1

Data from ChEMBL 36 via Core Engine