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Compound Detail

CHEMBL4639950

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O=C(O)[C@@H]1CS[C@H]2CS[C@H](CS)N21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639950
Phase Preclinical
Structure Type MOL
InChI Key ZTWVMVSSSBGFHH-JKUQZMGJSA-N
2
Targets
14
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

237.4
MW (Da)
0.82
ALogP
5
HBA
2
HBD
40.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H11NO2S3
MW 237.37
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.25

Activity Summary

IC50 7 meas. best 6.1
Ki 7 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.58 5.1617 260.0 6
Unchecked
CHEMBL612545
 IC50 6.1 4.9783 790.0 6
Metallo-beta-lactamase type 2
CHEMBL5465386
 Ki 5.16 5.16 7000.0 1
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 4.89 4.89 13000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 260.0 nM 6.58 Binding affinity to Sfh1 (unknown origin) assessed as inhibition constant by mea... 35988449
Unchecked IC50 = 790.0 nM 6.1 Inhibition of his6-tagged SFH-1 (unknown origin) expressed in Escherichia coli B... 38373290
Unchecked Ki = 2900.0 nM 5.54 Binding affinity to VIM2 (unknown origin) assessed as inhibition constant by mea... 35988449
Metallo-beta-lactamase type 2 Ki = 7000.0 nM 5.16 Binding affinity to NDM1 (unknown origin) assessed as inhibition constant by mea... 35988449
Unchecked Ki = 8000.0 nM 5.1 Binding affinity to IMP1 (unknown origin) assessed as inhibition constant by mea... 35988449
Unchecked IC50 = 8500.0 nM 5.07 Inhibition of his6-tagged VIM-2 (unknown origin) expressed in Escherichia coli B... 38373290
Unchecked Ki = 12000.0 nM 4.92 Binding affinity to L1 (unknown origin) assessed as inhibition constant by measu... 35988449
Metallo-beta-lactamase type 2 IC50 = 13000.0 nM 4.89 Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli B... 38373290
Unchecked IC50 = 17300.0 nM 4.76 Inhibition of his6-tagged IMP-1 (unknown origin) expressed in Escherichia coli B... 38373290
Unchecked IC50 = 22000.0 nM 4.66 Inhibition of his6-tagged L1 (unknown origin) expressed in Escherichia coli BL21... 38373290
Unchecked IC50 = 23000.0 nM 4.64 Inhibition of bacteria NMD-1 32229085
Unchecked IC50 = 23000.0 nM 4.64 Inhibition of NDM-1 (unknown origin) 34391033
Unchecked Ki = 36000.0 nM 4.44 Binding affinity to BCL1 (unknown origin) assessed as inhibition constant by mea... 35988449
Unchecked Ki = 41000.0 nM 4.39 Binding affinity to GOB18 (unknown origin) assessed as inhibition constant by me... 35988449

Literature References

PubMed DOI Target Context # Activities
35988449 10.1016/j.ejmech.2022.114677 Unchecked 6
38373290 10.1021/acs.jmedchem.3c02209 Unchecked 4
32229085 10.1016/j.bmc.2020.115437 Unchecked 1
34391033 10.1016/j.ejmech.2021.113747 Unchecked 1
35988449 10.1016/j.ejmech.2022.114677 Metallo-beta-lactamase type 2 1
38373290 10.1021/acs.jmedchem.3c02209 Metallo-beta-lactamase type 2 1
38373290 10.1021/acs.jmedchem.3c02209 ADMET 1

Data from ChEMBL 36 via Core Engine