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Compound Detail

CHEMBL4127637

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COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127637
Phase Preclinical
Structure Type MOL
InChI Key VVVNQMHFXWAMBD-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
10
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 -0.73

Activity Summary

IC50 3 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 7.6 7.6 25.0 2
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 5.37 5.37 4320.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.7 mL.min-1.kg-1 Rattus norvegicus
CL 7.7 mL.min-1.kg-1 Rattus norvegicus
F 10.2 % Rattus norvegicus
F 10.2 % Rattus norvegicus
Fu 0.0026 - Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 25.0 nM 7.6 Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed a... 29805055
P2X purinoceptor 3 IC50 = 25.0 nM 7.6 Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measure... 30728111
P2X2/P2X3 heterotrimeric receptor IC50 = 4320.0 nM 5.37 Antagonist activity at P2X2/3 receptor (unknown origin) 29805055

Literature References

PubMed DOI Target Context # Activities
30728111 10.1016/j.bmcl.2019.01.039 ADMET 4
29805055 10.1016/j.bmcl.2017.04.060 Rattus norvegicus 3
29805055 10.1016/j.bmcl.2017.04.060 P2X purinoceptor 7 1
29805055 10.1016/j.bmcl.2017.04.060 P2X purinoceptor 4 1
29805055 10.1016/j.bmcl.2017.04.060 P2X2/P2X3 heterotrimeric receptor 1
29805055 10.1016/j.bmcl.2017.04.060 P2X purinoceptor 2 1
29805055 10.1016/j.bmcl.2017.04.060 P2X purinoceptor 1 1
29805055 10.1016/j.bmcl.2017.04.060 P2X purinoceptor 3 1
30728111 10.1016/j.bmcl.2019.01.039 No relevant target 1
30728111 10.1016/j.bmcl.2019.01.039 P2X purinoceptor 3 1

Data from ChEMBL 36 via Core Engine