Compound Detail
CHEMBL5439362
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CC(C)c1cc(C(=O)N2CCc3c(sc4nc(-c5ccc(NC(=O)Nc6cccc(C(F)(F)F)c6)cc5)nc(N5CCOCC5)c34)C2)c(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL5439362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPHZMYALYMLQQT-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
732.8
MW (Da)
7.59
ALogP
9
HBA
4
HBD
140.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.66 | 6.66 | 218.0 | 1 |
| SW780 CHEMBL1075595 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.61 | 5.61 | 2450.0 | 1 |
| J82 CHEMBL614586 | IC50 | 5.56 | 5.56 | 2760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | IC50 | = | 126.0 | nM | 6.9 | Inhibition of Hsp90 (unknown origin) by TR-FRET assay | 35987020 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 218.0 | nM | 6.66 | Inhibition of mTOR (unknown origin) by kinase profiling assay | 35987020 |
| SW780 | IC50 | = | 660.0 | nM | 6.18 | Antiproliferative activity against human SW780 cells assessed as inhibition of c... | 35987020 |
| T-24 | IC50 | = | 940.0 | nM | 6.03 | Antiproliferative activity against human T24 cells assessed as inhibition of cel... | 35987020 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 2450.0 | nM | 5.61 | Inhibition of PI3Kalpha (unknown origin) by kinase profiling assay | 35987020 |
| J82 | IC50 | = | 2760.0 | nM | 5.56 | Antiproliferative activity against human J82 cells assessed as inhibition of cel... | 35987020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35987020 | 10.1016/j.ejmech.2022.114674 | Heat shock protein HSP90 | 2 |
| 35987020 | 10.1016/j.ejmech.2022.114674 | Serine/threonine-protein kinase mTOR | 2 |
| 35987020 | 10.1016/j.ejmech.2022.114674 | J82 | 2 |
| 35987020 | 10.1016/j.ejmech.2022.114674 | T-24 | 2 |
| 35987020 | 10.1016/j.ejmech.2022.114674 | SW780 | 2 |
| 35987020 | 10.1016/j.ejmech.2022.114674 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine