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Compound Detail

CHEMBL87796

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N[C@@H](CCB(O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87796
Phase Preclinical
Structure Type MOL
InChI Key KSYFGBKMRXVJSG-VKHMYHEASA-N
3
Targets
6
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

146.9
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C4H10BNO4
MW 146.94

Activity Summary

Ki 4 meas. best 8.3
IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutathione hydrolase 1 proenzyme
CHEMBL5696
 Ki 8.3 7.95 5.0 2
Unchecked
CHEMBL612545
 Ki 8.3 7.95 5.0 2
Glutamyl-tRNA(Gln) amidotransferase subunit C
CHEMBL4754
 IC50 7.0 6.4 100.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 3.67 ml/hr Mus musculus
Cmax 103919.97 nM Mus musculus
MRT 5.42 hr Mus musculus
T1/2 3.92 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5.0 nM 8.3 Inhibition of bovine GGT1 transpeptidation assessed as inhibition constant 37423504
Glutathione hydrolase 1 proenzyme Ki = 5.0 nM 8.3 Inhibition of GGT1 (unknown origin) transpeptidation assessed as inhibition cons... 37423504
Glutathione hydrolase 1 proenzyme Ki = 25.0 nM 7.6 Inhibition of GGT1 (unknown origin) assessed as GSH hydrolysis by measuring inhi... 37423504
Unchecked Ki = 25.0 nM 7.6 Inhibition of bovine GGT1 assessed as GSH hydrolysis by measuring inhibition con... 37423504
Glutamyl-tRNA(Gln) amidotransferase subunit C IC50 = 100.0 nM 7.0 In vitro inhibitory concentration against transferase activity of bacterial Glu-... 11549469
Glutamyl-tRNA(Gln) amidotransferase subunit C IC50 = 1600.0 nM 5.8 In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-... 11549469

Literature References

PubMed DOI Target Context # Activities
37423504 10.1016/j.bmcl.2023.129406 Unchecked 24
37423504 10.1016/j.bmcl.2023.129406 ADMET 5
11549469 10.1016/s0960-894x(01)00499-1 Staphylococcus aureus 3
11549469 10.1016/s0960-894x(01)00499-1 Glutamyl-tRNA(Gln) amidotransferase subunit C 2
11549469 10.1016/s0960-894x(01)00499-1 Staphylococcus epidermidis 2
11549469 10.1016/s0960-894x(01)00499-1 Escherichia coli 2
37423504 10.1016/j.bmcl.2023.129406 Glutathione hydrolase 1 proenzyme 2
11549469 10.1016/s0960-894x(01)00499-1 Streptococcus pyogenes 1
11549469 10.1016/s0960-894x(01)00499-1 Streptococcus pneumoniae 1
11549469 10.1016/s0960-894x(01)00499-1 Staphylococcus carnosus 1
11549469 10.1016/s0960-894x(01)00499-1 Enterococcus faecalis 1
11549469 10.1016/s0960-894x(01)00499-1 Helicobacter pylori 1
11549469 10.1016/s0960-894x(01)00499-1 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine