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Compound Detail

CHEMBL3235575

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Clc1ccc2c(c1)c1ccccc1n2CC1CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3235575
Phase Preclinical
Structure Type MOL
InChI Key ASRSYYRYCCIKGO-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

257.7
MW (Da)
3.85
ALogP
2
HBA
0
HBD
17.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12ClNO
MW 257.72
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 3.45
Ki 1 meas. best 3.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 3.7 3.7 199000.0 1
Unchecked
CHEMBL612545
 IC50 3.45 3.45 358000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 199000.0 nM 3.7 Inhibition of Escherichia coli DNA polymerase 3 beta assessed as inhibition of 5... 24592885
Unchecked IC50 = 358000.0 nM 3.45 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 No relevant target 1

Data from ChEMBL 36 via Core Engine