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Compound Detail

CHEMBL5408226

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C#CCn1c(=O)c2c(nc(CCc3cccc(OC)c3)n2C)n(CCCCP(=O)(O)O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408226
Phase Preclinical
Structure Type MOL
InChI Key AZZJGHGFQWAMCB-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

474.4
MW (Da)
1.28
ALogP
8
HBA
2
HBD
128.6
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N4O6P
MW 474.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.05

Activity Summary

EC50 4 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.72 6.73 19.2 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 16.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 19.2 nM 7.72 Agonist activity at MRGPRX4 83S in human LN229 glioblastoma cells assessed as ch... 37967029
Unchecked EC50 = 30.0 nM 7.52 Agonist activity at MRGPRX4 83S (unknown origin) expressed in CHO-K1 cells asses... 37967029
Unchecked EC50 = 333.0 nM 6.48 Agonist activity at MRGPRX4 83L (unknown origin) expressed in human 1321N1 gliob... 37967029
Unchecked EC50 = 6280.0 nM 5.2 Agonist activity at MRGPRX4 83L (unknown origin) expressed in CHO cells assessed... 37967029

Literature References

PubMed DOI Target Context # Activities
37967029 10.1021/acs.jmedchem.3c01013 Unchecked 4
37967029 10.1021/acs.jmedchem.3c01013 ADMET 2
37967029 10.1021/acs.jmedchem.3c01013 LN-229 1

Data from ChEMBL 36 via Core Engine