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Compound Detail

CHEMBL5416729

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C#CCn1c(=O)c2[nH]c(COc3ccccc3)nc2n(CCCCP(=O)(O)O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416729
Phase Preclinical
Structure Type MOL
InChI Key WQDGVLFXDBEOCB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
1.06
ALogP
7
HBA
3
HBD
139.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N4O6P
MW 432.37
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.10

Activity Summary

EC50 1 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.73 5.73 1850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1850.0 nM 5.73 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