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Compound Detail

CHEMBL5175197

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O=C1O[C@@H](CO)CN1c1ccc(C#Cc2cc(Cl)cc(Cl)c2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5175197
Phase Preclinical
Structure Type MOL
InChI Key SOBDBGAFVFXVCY-MRXNPFEDSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

380.2
MW (Da)
3.85
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12Cl2FNO3
MW 380.20
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.11

Activity Summary

IC50 6 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Escherichia coli
CHEMBL354
 IC50 5.44 4.76 3600.0 4
Pseudomonas aeruginosa
CHEMBL348
 IC50 4.79 4.49 16200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Escherichia coli IC50 = 3600.0 nM 5.44 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 12800.0 nM 4.89 Antibacterial activity against recombinant OM pore producing Escherichia coli as... 36257060
Pseudomonas aeruginosa IC50 = 16200.0 nM 4.79 Antibacterial activity against efflux pump lacking/recombinant OM pore producing... 36257060
Escherichia coli IC50 = 26100.0 nM 4.58 Antibacterial activity against efflux pump lacking Escherichia coli assessed as ... 36257060
Pseudomonas aeruginosa IC50 = 64900.0 nM 4.19 Antibacterial activity against efflux pump lacking Pseudomonas aeruginosa assess... 36257060
Escherichia coli IC50 = 74800.0 nM 4.13 Antibacterial activity against wild type Escherichia coli assessed as inhibition... 36257060

Literature References

PubMed DOI Target Context # Activities
36257060 10.1021/acs.jmedchem.2c01349 Acinetobacter baumannii 4
36257060 10.1021/acs.jmedchem.2c01349 Escherichia coli 4
36257060 10.1021/acs.jmedchem.2c01349 Pseudomonas aeruginosa 4
36257060 10.1021/acs.jmedchem.2c01349 Unchecked 2

Data from ChEMBL 36 via Core Engine