Compound Detail
CHEMBL3935328
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Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3935328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVYAPAVPDRSPOG-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
6.42
ALogP
8
HBA
2
HBD
113.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.57
EC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 10.57 | 9.635 | 0.0 | 2 |
| Bcl-2-like protein 1 CHEMBL3309112 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| MOLT-4 CHEMBL614177 | EC50 | 5.79 | 5.79 | 1610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 42769.84 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7028.19 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.167 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5540.0 | nM | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 9.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 0.027 | nM | 10.57 | Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unkn... | 33062160 |
| Bcl-2-like protein 1 | Ki | = | 2.0 | nM | 8.7 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The measur... | - |
| Bcl-2-like protein 1 | EC50 | = | 13.0 | nM | 7.89 | FL5.12 Cellular Assay: The efficacy of the compounds of Formula (I) can also be ... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 70.0 | nM | 7.16 | Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) F-Bak(GQVGRQLAIIGDK(6-FAM)IN... | 33062160 |
| MOLT-4 | EC50 | = | 1610.0 | nM | 5.79 | Antiproliferative activity against human MOLT4 cells assessed as reduction in ce... | 33062160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062160 | 10.1021/acsmedchemlett.9b00568 | ADMET | 7 |
| 33062160 | 10.1021/acsmedchemlett.9b00568 | Bcl-2-like protein 1 | 1 |
| 33062160 | 10.1021/acsmedchemlett.9b00568 | Apoptosis regulator Bcl-2 | 1 |
| 33062160 | 10.1021/acsmedchemlett.9b00568 | MOLT-4 | 1 |
Data from ChEMBL 36 via Core Engine