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Compound Detail

CHEMBL3233038

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O=C(O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233038
Phase Preclinical
Structure Type MOL
InChI Key KBAOXJSNMBNBHM-SECBINFHSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

249.7
MW (Da)
3.33
ALogP
1
HBA
2
HBD
53.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12ClNO2
MW 249.70
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.21

Activity Summary

IC50 1 meas. best 3.94
Ki 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 4.19 4.19 64000.0 1
Unchecked
CHEMBL612545
 IC50 3.94 3.94 115000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 64000.0 nM 4.19 Inhibition of Escherichia coli DNA polymerase 3 beta assessed as inhibition of 5... 24592885
Unchecked IC50 = 115000.0 nM 3.94 Inhibition of Escherichia coli DNA polymerase 3 beta assessed as inhibition of 5... 24592885

Literature References

PubMed DOI Target Context # Activities
24592885 10.1021/jm500122r Unchecked 3
24592885 10.1021/jm500122r Escherichia coli 1
24592885 10.1021/jm500122r Acinetobacter baylyi 1
24592885 10.1021/jm500122r Bacillus subtilis 1
24592885 10.1021/jm500122r Staphylococcus aureus 1
24592885 10.1021/jm500122r No relevant target 1

Data from ChEMBL 36 via Core Engine