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Compound Detail

CHEMBL1812661

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

Basic Information

ChEMBL ID CHEMBL1812661
Phase Preclinical
Structure Type MOL
InChI Key HFKKMXCOJQIYAH-YFKPBYRVSA-N
5
Targets
26
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

175.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H14BNO4
MW 174.99

Activity Summary

IC50 16 meas. best 8.3
Kd 6 meas. best 8.3
Ki 4 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Arginase-1
CHEMBL1075097
 IC50 8.3 6.1489 5.0 9
Arginase-1
CHEMBL1075097
 Kd 8.3 8.19 5.0 5
Arginase-2, mitochondrial
CHEMBL1795148
 IC50 8.07 6.47 8.5 3
Arginase-2, mitochondrial
CHEMBL1795148
 Ki 8.07 8.07 8.5 2
Arginase-1
CHEMBL3232699
 Ki 6.96 6.96 110.0 1
Arginase-1
CHEMBL3232699
 IC50 6.1 6.1 800.0 3
Unchecked
CHEMBL612545
 IC50 5.59 5.59 2551.0 1
Arginase
CHEMBL1795149
 Ki 5.0 5.0 10000.0 1
Arginase
CHEMBL1795149
 Kd 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.3 mL.min-1.kg-1 Rattus norvegicus
F 89.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Arginase-1 Kd = 5.0 nM 8.3 Inhibition of human Arginase I in human myeloid-derived suppressor cells using L... 36822300
Arginase-1 Kd = 5.0 nM 8.3 Binding affinity to wild type human Arg I using L-arginine as substrate by liqui... 34875836
Arginase-1 Kd = 5.0 nM 8.3 Binding affinity to human Arg1 at pH 8.5 32828425
Arginase-1 Kd = 5.0 nM 8.3 Binding affinity to human arginase 1 21728378
Arginase-1 IC50 = 5.0 nM 8.3 Binding affinity to human ARG1 assessed as dissociation constant 33773287
Arginase-2, mitochondrial IC50 = 8.5 nM 8.07 Binding affinity to human ARG2 assessed as inhibition constant 33773287
Arginase-2, mitochondrial Ki = 8.5 nM 8.07 Binding affinity to human arginase 2 21728378
Arginase-2, mitochondrial Ki = 8.5 nM 8.07 Inhibition of human Arg2 at pH 7.5 32828425
Arginase-1 Kd = 18.0 nM 7.75 Binding affinity to human arginase 1 using L-arginine as substrate by surface pl... 21728378
Arginase-1 Ki = 110.0 nM 6.96 Inhibition of N-terminal hexa-histidine tagged thrombin-cleavable rat arginase 1... 36063653
Arginase-1 IC50 = 311.0 nM 6.51 Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarg... 34527178
Arginase-1 IC50 = 311.0 nM 6.51 Inhibition of human arginase1 in presence of DNTB by thio ornithine generation a... 32292567
Arginase-1 IC50 = 800.0 nM 6.1 Inhibition of rat ARG1 33773287
Arginase-1 IC50 = 800.0 nM 6.1 Inhibition of rat liver arginase using L-arginine as substrate incubated for 10 ... 34875836
Arginase-1 IC50 = 800.0 nM 6.1 Inhibition of rat Arg1 at pH 7.4 32828425
Arginase-1 IC50 = 1200.0 nM 5.92 Inhibition of recombinant human arginase 1 using L-arginine as substrate measure... 32292546
Arginase-1 IC50 = 1450.0 nM 5.84 Inhibition of N-terminal hexa-histidine tagged thrombin-cleavable human arginase... 36063653
Arginase-1 IC50 = 1450.0 nM 5.84 Inhibition of human Arg I 34875836
Arginase-1 IC50 = 1470.0 nM 5.83 Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine ... 23886684
Arginase-1 IC50 = 1547.0 nM 5.81 Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (D... 31408339

Literature References

PubMed DOI Target Context # Activities
23375096 10.1016/j.bmc.2012.12.043 HASMC 3
34875836 10.1021/acs.jmedchem.1c01691 Arginase-1 3
32292546 10.1021/acsmedchemlett.9b00508 ADMET 2
36063653 10.1016/j.bmc.2022.116970 Arginase-1 2
33773287 10.1016/j.ejmech.2021.113356 Arginase-1 2
32828425 10.1016/j.bmc.2020.115658 Arginase-1 2
31408339 10.1021/acs.jmedchem.9b00931 Unchecked 2
21728378 10.1021/jm200443b Arginase 2
21728378 10.1021/jm200443b Arginase-1 2
31408339 10.1021/acs.jmedchem.9b00931 Arginase-1 1
23886684 10.1016/j.bmcl.2013.06.092 Arginase-1 1
32292546 10.1021/acsmedchemlett.9b00508 Arginase-1 1
21728378 10.1021/jm200443b Arginase-2, mitochondrial 1
32292567 10.1021/acsmedchemlett.0c00058 Arginase-1 1
33479657 10.1039/d0md00011f Arginase-1 1
23886684 10.1016/j.bmcl.2013.06.092 Arginase-2, mitochondrial 1
32828425 10.1016/j.bmc.2020.115658 Arginase-2, mitochondrial 1
34527178 10.1021/acsmedchemlett.1c00195 Arginase-1 1
23886684 10.1016/j.bmcl.2013.06.092 No relevant target 1
34875836 10.1021/acs.jmedchem.1c01691 Arginase-2, mitochondrial 1

Data from ChEMBL 36 via Core Engine