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Compound Detail

CHEMBL189887

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

Basic Information

ChEMBL ID CHEMBL189887
Phase Preclinical
Structure Type BOTH
InChI Key UXBZYLSMYOATLH-DCAQKATOSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
0.09
ALogP
4
HBA
4
HBD
121.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H27N3O4
MW 301.39
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.19

Activity Summary

Ki 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 15 member 2
CHEMBL1743125
 Ki 5.05 5.05 8912.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 15 member 2 Ki = 9000.0 nM 5.05 Binding affinity to human PepT2 in SKTP cells 21741846
Solute carrier family 15 member 2 Ki = 8912.51 nM 5.05 Binding affinity to human PepT2 in SKTP cells 21741846

Literature References

PubMed DOI Target Context # Activities
21741846 10.1016/j.bmc.2011.06.027 Solute carrier family 15 member 2 2
15974593 10.1021/jm048982w Solute carrier family 15 member 1 1

Data from ChEMBL 36 via Core Engine