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Compound Detail

CHEMBL4748113

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Cc1ccc(Cn2c(Nc3ccc(OC(C)C)c(Cl)c3)nc(=O)n(CCC(=O)O)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4748113
Phase Preclinical
Structure Type MOL
InChI Key KRHNDEFYSFIWAD-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

472.9
MW (Da)
3.42
ALogP
8
HBA
2
HBD
115.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN4O5
MW 472.93
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.38

Activity Summary

IC50 4 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL4824
 IC50 8.21 8.21 6.1 1
P2X purinoceptor 3
CHEMBL2998
 IC50 7.79 7.79 16.1 2
P2X2/P2X3 heterotrimeric receptor
CHEMBL3831281
 IC50 5.53 5.53 2931.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 14300.0 ng.hr.mL-1 Rattus norvegicus
AUC 14300.0 ng.hr.mL-1 Rattus norvegicus
CL 2.7 mL.min-1.kg-1 Rattus norvegicus
CL 2.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 3404.31 nM Rattus norvegicus
Cmax 3404.31 nM Rattus norvegicus
F 71.8 % Rattus norvegicus
F 71.8 % Rattus norvegicus
Fu 0.009 - Rattus norvegicus
Fu 0.009 - Rattus norvegicus
T1/2 1.6 hr Rattus norvegicus
T1/2 1.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 6.1 nM 8.21 Antagonist activity at rat P2X3 receptor 34587541
P2X purinoceptor 3 IC50 = 16.1 nM 7.79 Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells 33540044
P2X purinoceptor 3 IC50 = 16.1 nM 7.79 Antagonist activity at P2X3 receptor (unknown origin) 34587541
P2X2/P2X3 heterotrimeric receptor IC50 = 2931.0 nM 5.53 Antagonist activity at human P2X2/3 receptor 33540044

Literature References

PubMed DOI Target Context # Activities
34587541 10.1016/j.bmcl.2021.128384 ADMET 12
33540044 10.1016/j.bmcl.2021.127833 ADMET 6
34587541 10.1016/j.bmcl.2021.128384 Rattus norvegicus 5
34587541 10.1016/j.bmcl.2021.128384 No relevant target 2
34587541 10.1016/j.bmcl.2021.128384 P2X purinoceptor 3 2
33540044 10.1016/j.bmcl.2021.127833 No relevant target 2
33540044 10.1016/j.bmcl.2021.127833 Rattus norvegicus 2
33540044 10.1016/j.bmcl.2021.127833 Cytochrome P450 2D6 1
34587541 10.1016/j.bmcl.2021.128384 Cytochrome P450 3A4 1
34587541 10.1016/j.bmcl.2021.128384 P2X purinoceptor 1 1
34587541 10.1016/j.bmcl.2021.128384 Unchecked 1
33540044 10.1016/j.bmcl.2021.127833 Cytochrome P450 3A4 1
33540044 10.1016/j.bmcl.2021.127833 P2X purinoceptor 3 1
33540044 10.1016/j.bmcl.2021.127833 Cytochrome P450 2C19 1
33540044 10.1016/j.bmcl.2021.127833 Cytochrome P450 2C9 1
33540044 10.1016/j.bmcl.2021.127833 Cytochrome P450 1A2 1
33540044 10.1016/j.bmcl.2021.127833 P2X purinoceptor 7 1
33540044 10.1016/j.bmcl.2021.127833 P2X purinoceptor 4 1
33540044 10.1016/j.bmcl.2021.127833 P2X purinoceptor 2 1
33540044 10.1016/j.bmcl.2021.127833 P2X purinoceptor 1 1

Data from ChEMBL 36 via Core Engine