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Compound Detail

CHEMBL1823817

CE-224535
🧪 Phase II
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🧪 Phase II
COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823817
Name CE-224535
Phase Phase II
Structure Type MOL
InChI Key FUCKCIVGBCBZNP-MRXNPFEDSA-N

Known Names

CE 224,535 Ce 224535 CE-224,535 Ce-224535 CE224535
3
Targets
10
Activities
1
Assay Types
17
PK Parameters
20
Publications
5
Known Names
2
Indications
1
Mechanisms

Molecular Properties

480.9
MW (Da)
0.87
ALogP
9
HBA
3
HBD
135.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C22H29ClN4O6
MW 480.95
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.20

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
P2X purinoceptor 7 antagonist ANTAGONIST P2X purinoceptor 7 ✓ ✓

Indications

Arthritis, Rheumatoid Osteoarthritis

Activity Summary

IC50 10 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 9.12 8.7513 0.8 8
P2X purinoceptor 7
CHEMBL2496
 IC50 6.33 6.33 470.0 1
P2X purinoceptor 7
CHEMBL5183
 IC50 6.18 6.18 660.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 11.0 mL.min-1.kg-1 Rattus norvegicus
CL 12.0 mL.min-1.kg-1 Canis lupus familiaris
CL 16.0 mL.min-1.kg-1 Macaca mulatta
CL 5.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 3.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL 20.0 mL.min-1.kg-1 Homo sapiens
CL 120.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 436.64 nM Rattus norvegicus
Cmax 7277.26 nM Canis lupus familiaris
Cmax 1143.57 nM Macaca mulatta
F 2.6 % Rattus norvegicus
F 59.0 % Canis lupus familiaris
F 22.0 % Macaca mulatta
Fu 0.27 - Homo sapiens
T1/2 2.4 hr Rattus norvegicus
T1/2 0.46 hr Canis lupus familiaris
T1/2 0.77 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 0.76 nM 9.12 Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... 33822617
P2X purinoceptor 7 IC50 = 0.8 nM 9.1 Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed ... 21565499
P2X purinoceptor 7 IC50 = 1.3 nM 8.89 Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed... 21782426
P2X purinoceptor 7 IC50 = 1.4 nM 8.85 Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed ... 21565499
P2X purinoceptor 7 IC50 = 1.4 nM 8.85 Antagonist activity against human P2X7 receptor assessed as inhibition of IL-1be... 26099534
P2X purinoceptor 7 IC50 = 4.0 nM 8.4 Antagonist activity at P2X7 receptor expressed in HEK293 cells assessed as inhib... 21565499
P2X purinoceptor 7 IC50 = 4.0 nM 8.4 Antagonist activity at human P2X7 receptor in expressed in HEK293 cells assessed... 29649742
P2X purinoceptor 7 IC50 = 4.0 nM 8.4 Antagonist activity at human P2X7 receptor 27427902
P2X purinoceptor 7 IC50 = 470.0 nM 6.33 Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as i... 33822617
P2X purinoceptor 7 IC50 = 660.0 nM 6.18 Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as... 33822617

Literature References

PubMed DOI Target Context # Activities
21565499 10.1016/j.bmcl.2011.04.077 Rattus norvegicus 6
- 10.6019/CHEMBL3301361 ADMET 5
21565499 10.1016/j.bmcl.2011.04.077 Rhesus monkey 5
21565499 10.1016/j.bmcl.2011.04.077 Canis familiaris 5
21565499 10.1016/j.bmcl.2011.04.077 P2X purinoceptor 7 5
33822617 10.1021/acs.jmedchem.0c02249 ADMET 4
- 10.6019/CHEMBL5303304 Fibroblast 4
33822617 10.1021/acs.jmedchem.0c02249 P2X purinoceptor 7 3
21565499 10.1016/j.bmcl.2011.04.077 Plasma 2
- 10.6019/CHEMBL5303304 HEK-293T 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
21565499 10.1016/j.bmcl.2011.04.077 Voltage-gated inwardly rectifying potassium channel KCNH2 1
21565499 10.1016/j.bmcl.2011.04.077 Salmonella typhimurium 1
21565499 10.1016/j.bmcl.2011.04.077 Cytochrome P450 3A4 1
21565499 10.1016/j.bmcl.2011.04.077 Cytochrome P450 2D6 1
21782426 10.1016/j.bmcl.2011.06.117 P2X purinoceptor 7 1
21565499 10.1016/j.bmcl.2011.04.077 Cytochrome P450 2C9 1
- 10.6019/CHEMBL3301361 No relevant target 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
21565499 10.1016/j.bmcl.2011.04.077 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine