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Compound Detail

CHEMBL429950

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C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429950
Phase Preclinical
Structure Type MOL
InChI Key MIDZLCFIAINOQN-WPRPVWTQSA-N
5
Targets
12
Activities
3
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
0.15
ALogP
3
HBA
3
HBD
92.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H16N2O3
MW 236.27
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.08

Activity Summary

Ki 6 meas. best 6.75
IC50 5 meas. best 6.75
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 15 member 1
CHEMBL4605
 IC50 6.75 5.455 180.0 2
Solute carrier family 15 member 1
CHEMBL4605
 Ki 6.75 6.75 180.0 1
Neprilysin
CHEMBL2642
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 Ki 4.88 4.88 13100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.81 4.81 15500.0 1
Solute carrier family 15 member 2
CHEMBL1743125
 Ki 4.8 4.8 15848.9 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.03 hr Oryctolagus cuniculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 15 member 1 IC50 = 180.0 nM 6.75 Concentration required to inhibit the maximum [14C]Gly-Sar uptake by human Intes... 14761208
Solute carrier family 15 member 1 Ki = 180.0 nM 6.75 Affinity fo the compound against human Intestinal peptide transporter PepT1 in C... 14761208
Neprilysin IC50 = 1000.0 nM 6.0 50% Inhibitory potency against enkephalinase from mouse striatum. 6298420
Unchecked Ki = 13100.0 nM 4.88 Affinity against Renal peptide transporter PepT2 in SKPT cells was measured by t... 14761208
NON-PROTEIN TARGET IC50 = 15500.0 nM 4.81 Concentration required to inhibit the maximum [14C]Gly-Sar uptake by Renal pepti... 14761208
Solute carrier family 15 member 2 Ki = 16000.0 nM 4.8 Binding affinity to human PepT2 in SKTP cells 21741846
Solute carrier family 15 member 2 Ki = 15848.93 nM 4.8 Binding affinity to human PepT2 in SKTP cells 21741846
Solute carrier family 15 member 1 IC50 = 70000.0 nM 4.16 Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in... 16759105

Literature References

PubMed DOI Target Context # Activities
16759105 10.1021/jm0511029 Solute carrier family 15 member 1 4
23432203 10.1021/jm400046q Unchecked 4
14761208 10.1021/jm031022+ Solute carrier family 15 member 1 2
21741846 10.1016/j.bmc.2011.06.027 Solute carrier family 15 member 2 2
14667225 10.1021/jm030976x Solute carrier family 15 member 1 1
14761208 10.1021/jm031022+ NON-PROTEIN TARGET 1
14761208 10.1021/jm031022+ Unchecked 1
3517331 10.1021/jm00155a027 Neprilysin 1
6298420 10.1021/jm00355a013 Neprilysin 1
6298420 10.1021/jm00355a013 Angiotensin-converting enzyme 1
15974593 10.1021/jm048982w Solute carrier family 15 member 1 1
11027540 10.1006/bbrc.2000.3546 Solute carrier family 15 member 2 1

Data from ChEMBL 36 via Core Engine