Compound Detail
CHEMBL508865
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O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL508865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYHRUTLXGWTOTD-DIPNUNPCSA-N |
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
946.6
MW (Da)
8.20
ALogP
11
HBA
2
HBD
128.4
PSA (Ų)
0.11
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 9.15 | 8.4467 | 0.7 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3663.26 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 23853.82 | ng.hr.mL-1 | Mus musculus |
| AUC | 3597.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1798.5 | ng.hr.mL-1 | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 0.7 | nM | 9.15 | Cytotoxicity against IL3-dependent mouse FL5.12 cells overexpressing human Bcl-X... | 18841882 |
| NON-PROTEIN TARGET | EC50 | = | 1.1 | nM | 8.96 | Cytotoxicity against IL3-dependent mouse FL5.12 cells overexpressing human Bcl2 ... | 18841882 |
| NON-PROTEIN TARGET | EC50 | = | 58.9 | nM | 7.23 | Cytotoxicity against human NCI-H146 cells assessed as cell viability after 48 hr... | 18841882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18841882 | 10.1021/jm800669s | NON-PROTEIN TARGET | 3 |
| 18841882 | 10.1021/jm800669s | Rattus norvegicus | 1 |
| 18841882 | 10.1021/jm800669s | Unchecked | 1 |
| 18841882 | 10.1021/jm800669s | Mus musculus | 1 |
| 18841882 | 10.1021/jm800669s | Canis familiaris | 1 |
| 18841882 | 10.1021/jm800669s | Cynomolgus monkey | 1 |
| 18841882 | 10.1021/jm800669s | Bcl2-associated agonist of cell death | 1 |
| 18841882 | 10.1021/jm800669s | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine