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Compound Detail

CHEMBL1687963

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

Basic Information

ChEMBL ID CHEMBL1687963
Phase Preclinical
Structure Type MOL
InChI Key KSBNSYZKRQFING-JLAWEPINSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
2.32
ALogP
7
HBA
5
HBD
182.0
PSA (Ų)
0.12
QED
0
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H43N3O7
MW 473.61
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 0.47

Activity Summary

EC50 1 meas. best 10.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 EC50 10.18 10.18 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 1 EC50 = 0.066 nM 10.18 Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-k... 21299227

Literature References

PubMed DOI Target Context # Activities
21299227 10.1021/jm101535e Nucleotide-binding oligomerization domain-containing protein 1 1

Data from ChEMBL 36 via Core Engine