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Compound Detail

CHEMBL4799368

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Oc1ccc(/C=N/n2c(-c3ccccc3O)n[nH]c2=S)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799368
Phase Preclinical
Structure Type MOL
InChI Key BXCFEOGOTUYPHE-LZYBPNLTSA-N
1
Targets
4
Activities
2
Assay Types
1
PK Parameters
1
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.61
ALogP
7
HBA
4
HBD
106.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N4O3S
MW 328.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.04

Activity Summary

Ki 3 meas. best 6.3
Kd 1 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.3 5.74 500.0 3
Unchecked
CHEMBL612545
 Kd 5.53 5.53 2980.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 3.4 10^6/M Not specified

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 500.0 nM 6.3 Inhibition of beta-lactamase VIM4 (unknown origin) expressed in Escherichia coli... 32937203
Unchecked Ki = 2000.0 nM 5.7 Inhibition of beta-lactamase VIM2 (unknown origin) expressed in Escherichia coli... 32937203
Unchecked Kd = 2980.0 nM 5.53 Binding affinity to beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3)... 32937203
Unchecked Ki = 6000.0 nM 5.22 Inhibition of beta-lactamase CphA (unknown origin) expressed in Escherichia coli... 32937203

Literature References

PubMed DOI Target Context # Activities
32937203 10.1016/j.ejmech.2020.112720 Unchecked 15

Data from ChEMBL 36 via Core Engine