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Compound Detail

CHEMBL5084939

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C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084939
Phase Preclinical
Structure Type MOL
InChI Key SKZQFKBIJUXXCG-INIZCTEOSA-N
2
Targets
5
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

507.9
MW (Da)
3.18
ALogP
8
HBA
2
HBD
131.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22ClN5O5
MW 507.93
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.13

Activity Summary

IC50 5 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 3
CHEMBL2998
 IC50 8.4 8.39 4.0 4
P2X purinoceptor 3
CHEMBL4824
 IC50 8.4 8.4 4.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 14000.0 ng.hr.mL-1 Rattus norvegicus
CL 2.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 3209.1 nM Rattus norvegicus
F 52.8 % Rattus norvegicus
F 76.8 % Rattus norvegicus
Fu 0.01 - Rattus norvegicus
Fu 0.01 - Rattus norvegicus
T1/2 10.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 3 IC50 = 4.0 nM 8.4 Antagonist activity at rat P2X3 receptor 34587541
P2X purinoceptor 3 IC50 = 4.0 nM 8.4 Humna P2X3 Binding Assay: Stably expressing cell line (C6BU-1 cell transfected w... -
P2X purinoceptor 3 IC50 = 4.0 nM 8.4 Receptor Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected ... -
P2X purinoceptor 3 IC50 = 4.2 nM 8.38 Antagonist activity at P2X3 receptor (unknown origin) 34587541
P2X purinoceptor 3 IC50 = 4.2 nM 8.38 Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reducti... 35849939

Literature References

PubMed DOI Target Context # Activities
34587541 10.1016/j.bmcl.2021.128384 ADMET 11
- 10.6019/CHEMBL5303304 Fibroblast 5
- 10.6019/CHEMBL5303304 U2OS 4
- 10.6019/CHEMBL5303304 HEK-293T 3
34587541 10.1016/j.bmcl.2021.128384 Rattus norvegicus 3
34587541 10.1016/j.bmcl.2021.128384 P2X purinoceptor 3 2
34587541 10.1016/j.bmcl.2021.128384 No relevant target 2
34587541 10.1016/j.bmcl.2021.128384 Cytochrome P450 2C9 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
- 10.6019/CHEMBL5665443 DNA-3-methyladenine glycosylase 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
35849939 10.1016/j.ejmech.2022.114556 P2X purinoceptor 3 1
34587541 10.1016/j.bmcl.2021.128384 Cytochrome P450 3A4 1
34587541 10.1016/j.bmcl.2021.128384 Cytochrome P450 2D6 1
34587541 10.1016/j.bmcl.2021.128384 Cytochrome P450 2C19 1
34587541 10.1016/j.bmcl.2021.128384 Cytochrome P450 1A2 1
34587541 10.1016/j.bmcl.2021.128384 P2X purinoceptor 7 1
34587541 10.1016/j.bmcl.2021.128384 P2X purinoceptor 4 1
34587541 10.1016/j.bmcl.2021.128384 P2X purinoceptor 2 1
34587541 10.1016/j.bmcl.2021.128384 P2X purinoceptor 1 1

Data from ChEMBL 36 via Core Engine