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Compound Detail

CHEMBL1257120

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C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257120
Phase Preclinical
Structure Type MOL
InChI Key YNTFTTQGRLUAOE-MPSDLUJOSA-N
1
Targets
12
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
0.47
ALogP
9
HBA
3
HBD
171.4
PSA (Ų)
0.22
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O9S
MW 488.47
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.08

Activity Summary

Ki 8 meas. best 7.28
IC50 4 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.52 8.1625 3.0 4
Unchecked
CHEMBL612545
 Ki 7.28 6.2588 53.0 8

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.367 hr Pseudomonas aeruginosa PAO1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.0 nM 8.52 Inhibition of Acinetobacter baumannii beta-lactamase OXA-143 34213340
Unchecked IC50 = 6.1 nM 8.21 Inhibition beta lactamase PDC-1 in Pseudomonas aeruginosa PAO1 using nitrocefin ... 33913328
Unchecked IC50 = 8.0 nM 8.1 Inhibition of Acinetobacter baumannii beta-lactamase OXA-235 34213340
Unchecked IC50 = 15.0 nM 7.82 Inhibition of Acinetobacter baumannii beta-lactamase OXA-24 34213340
Unchecked Ki = 53.0 nM 7.28 Inhibition beta lactamase PDC-1 in Pseudomonas aeruginosa PAO1 assessed as appar... 33913328
Unchecked Ki = 200.0 nM 6.7 Inhibition of Beta-lactamase OXA-17 expressed in Escherichia coli BL21 (DE3) by ... 20086146
Unchecked Ki = 234.0 nM 6.63 Inhibition of carbapenem-resistant Acinetobacter baumannii ATCC 17978 OXA-24/40 ... 32196336
Unchecked Ki = 650.0 nM 6.19 Inhibition of Beta-lactamase OXA-24/40 expressed in Escherichia coli BL21 (DE3) ... 20086146
Unchecked Ki = 700.0 nM 6.16 Inhibition of Beta-lactamase OXA-1 expressed in Escherichia coli BL21 (DE3) by n... 20086146
Unchecked Ki = 700.0 nM 6.16 Inhibition of Acinetobacter baumannii OXA-24 by spectrophotometric method 31663735
Unchecked Ki = 1400.0 nM 5.85 Inhibition of Beta-lactamase OXA-14 expressed in Escherichia coli BL21 (DE3) by ... 20086146
Unchecked Ki = 8000.0 nM 5.1 Inhibition of Beta-lactamase OXA-10 expressed in Escherichia coli BL21 (DE3) by ... 20086146

Literature References

PubMed DOI Target Context # Activities
33913328 10.1021/acs.jmedchem.1c00369 Unchecked 45
32196336 10.1021/acs.jmedchem.0c00127 Unchecked 9
20086146 10.1128/aac.00743-09 Unchecked 5
37031730 10.1016/j.bmcl.2023.129282 Acinetobacter baumannii 5
31663735 10.1021/acs.jmedchem.9b01279 Unchecked 4
31663735 10.1021/acs.jmedchem.9b01279 Acinetobacter baumannii 4
34213340 10.1021/acs.jmedchem.1c00790 Unchecked 3
31663735 10.1021/acs.jmedchem.9b01279 Beta-lactamase 2
20086146 10.1128/aac.00743-09 Escherichia coli 1
28827113 10.1016/j.bmcl.2017.08.027 Acinetobacter baumannii 1
32196336 10.1021/acs.jmedchem.0c00127 Beta-lactamase OXA-23 1
32196336 10.1021/acs.jmedchem.0c00127 Beta-lactamase TEM-1 1

Data from ChEMBL 36 via Core Engine