Compound Detail
CHEMBL3674077
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Cc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
Basic Information
| ChEMBL ID | CHEMBL3674077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKDSIXDWHJJKMA-SNVBAGLBSA-N |
4
Targets
21
Activities
3
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
435.8
MW (Da)
4.43
ALogP
4
HBA
1
HBD
74.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 8.0
Ki 8 meas. best 8.55
EC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL2496 | Ki | 8.55 | 8.55 | 2.8 | 4 |
| Rattus norvegicus CHEMBL376 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| P2X purinoceptor 7 CHEMBL2496 | IC50 | 8.0 | 7.992 | 10.0 | 5 |
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 7.96 | 7.96 | 11.0 | 5 |
| P2X purinoceptor 7 CHEMBL4805 | Ki | 7.8 | 7.8 | 15.8 | 4 |
| P2X purinoceptor 7 CHEMBL4805 | EC50 | 6.8 | 6.8 | 158.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 571.0 | nM | Canis lupus familiaris |
| F | 35.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27426304 | 10.1016/j.bmcl.2016.06.048 | P2X purinoceptor 7 | 3 |
| 27426304 | 10.1016/j.bmcl.2016.06.048 | ADMET | 2 |
| 27426304 | 10.1016/j.bmcl.2016.06.048 | Cytochrome P450 3A4 | 1 |
| 27426304 | 10.1016/j.bmcl.2016.06.048 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine