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Compound Detail

CHEMBL4129357

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COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ncco4)cc3)C2C2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129357
Phase Preclinical
Structure Type MOL
InChI Key NHQWHJDXOGMFOF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
5.34
ALogP
6
HBA
1
HBD
92.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N2O5
MW 458.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.56

Activity Summary

IC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 6.87 6.87 135.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - Rattus norvegicus
F - % Rattus norvegicus
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 135.0 nM 6.87 Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed a... 29805055

Literature References

PubMed DOI Target Context # Activities
29805055 10.1016/j.bmcl.2017.04.060 Rattus norvegicus 3
29805055 10.1016/j.bmcl.2017.04.060 P2X purinoceptor 3 1

Data from ChEMBL 36 via Core Engine