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Compound Detail

CHEMBL4244287

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

Basic Information

ChEMBL ID CHEMBL4244287
Phase Preclinical
Structure Type MOL
InChI Key OTJHLDXXJHAZTN-BYPYZUCNSA-N
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

193.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H12BNO4S
MW 193.03

Activity Summary

IC50 6 meas. best 7.52
Ki 4 meas. best 7.52
Kd 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Arginase-2, mitochondrial
CHEMBL1795148
 IC50 7.52 7.52 30.0 1
Arginase-2, mitochondrial
CHEMBL1795148
 Ki 7.52 7.015 30.0 2
Arginase-1
CHEMBL1075097
 IC50 6.57 6.57 270.0 1
Arginase-1
CHEMBL1075097
 Kd 6.57 6.57 270.0 1
Unchecked
CHEMBL612545
 Ki 6.4 5.55 400.0 2
Arginase-1
CHEMBL3232699
 IC50 5.3 5.3 5000.0 3
Arginase-1
CHEMBL1075060
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Arginase-2, mitochondrial IC50 = 30.0 nM 7.52 Binding affinity to human ARG2 assessed as inhibition constant 33773287
Arginase-2, mitochondrial Ki = 30.0 nM 7.52 Inhibition of human Arg2 at pH 7.5 32828425
Arginase-1 IC50 = 270.0 nM 6.57 Binding affinity to human ARG1 assessed as dissociation constant 33773287
Arginase-1 Kd = 270.0 nM 6.57 Binding affinity to human Arg1 at pH 8.5 32828425
Arginase-2, mitochondrial Ki = 310.0 nM 6.51 Competitive inhibition of human ARG2 30125720
Unchecked Ki = 400.0 nM 6.4 Inhibition of recombinant rat liver arginase expressed in Escherichia coli asses... 36063653
Arginase-1 IC50 = 5000.0 nM 5.3 Inhibition of rat Arg1 at pH 7.4 32828425
Arginase-1 IC50 = 5000.0 nM 5.3 Inhibition of rat liver arginase using L-arginine as substrate incubated for 10 ... 34875836
Arginase-1 IC50 = 5000.0 nM 5.3 Inhibition of rat ARG1 33773287
Unchecked Ki = 20000.0 nM 4.7 Reversible inhibition of human arginase using thioarginine as substrate measured... 29914772
Arginase-1 IC50 = 23000.0 nM 4.64 Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated fo... 38784454

Literature References

PubMed DOI Target Context # Activities
32828425 10.1016/j.bmc.2020.115658 Arginase-1 2
33773287 10.1016/j.ejmech.2021.113356 Arginase-1 2
29914772 10.1016/j.bmc.2018.06.015 Unchecked 1
32828425 10.1016/j.bmc.2020.115658 Arginase-2, mitochondrial 1
34875836 10.1021/acs.jmedchem.1c01691 Arginase-1 1
33773287 10.1016/j.ejmech.2021.113356 Arginase-2, mitochondrial 1
30125720 10.1016/j.ejmech.2018.08.028 Arginase-2, mitochondrial 1
36063653 10.1016/j.bmc.2022.116970 Unchecked 1
38784454 10.1039/d3md00713h Arginase-1 1

Data from ChEMBL 36 via Core Engine