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Compound Detail

CHEMBL5434279

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C#CCn1c(=O)c2[nH]c(CCc3cccc(OC)c3)nc2n(CCCCC(=O)O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5434279
Phase Preclinical
Structure Type MOL
InChI Key PLBTUIVSSIIARM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
1.57
ALogP
7
HBA
2
HBD
119.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O5
MW 424.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

EC50 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.17 5.17 6720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 6720.0 nM 5.17 Agonist activity at MRGPRX4 83S (unknown origin) expressed in CHO-K1 cells asses... 37967029

Literature References

PubMed DOI Target Context # Activities
37967029 10.1021/acs.jmedchem.3c01013 Unchecked 4

Data from ChEMBL 36 via Core Engine