Compound Detail
CHEMBL412101
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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL412101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRZZZMXPCYANGO-COCIYFACSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
505.7
MW (Da)
6.38
ALogP
5
HBA
0
HBD
84.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.6 | 5.7125 | 250.0 | 4 |
| PANC-1 CHEMBL614139 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.78 | 5.78 | 1680.0 | 1 |
| J774 CHEMBL614123 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 250.0 | nM | 6.6 | Cytotoxicity against human 253JBV cells | 18359628 |
| PANC-1 | IC50 | = | 1220.0 | nM | 5.91 | Cytotoxicity against human Panc1 cells | 18359628 |
| HL-60 | IC50 | = | 1350.0 | nM | 5.87 | Antiproliferative activity against human HL-60 cells assessed as cell growth inh... | 31883490 |
| NON-PROTEIN TARGET | IC50 | = | 1590.0 | nM | 5.8 | Cytotoxicity against human KU7 cells | 18359628 |
| PC-3 | IC50 | = | 1680.0 | nM | 5.78 | Cytotoxicity against human PC-3 cells assessed as reduction in cell viability af... | 31883490 |
| NON-PROTEIN TARGET | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human Panc28 cells | 18359628 |
| J774 | IC50 | = | 2000.0 | nM | 5.7 | Antiinflammatory activity in mouse J774 cells assessed as inhibition of LPS-indu... | 24268542 |
| NON-PROTEIN TARGET | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human KB-3-1 cells assessed as cell survival after 24 hrs b... | 24268542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31883490 | 10.1016/j.ejmech.2019.111991 | HL-60 | 16 |
| 18359628 | 10.1016/j.bmcl.2008.03.031 | NON-PROTEIN TARGET | 3 |
| 24268542 | 10.1016/j.bmc.2013.10.049 | J774 | 3 |
| 18359628 | 10.1016/j.bmcl.2008.03.031 | PANC-1 | 1 |
| 24268542 | 10.1016/j.bmc.2013.10.049 | NON-PROTEIN TARGET | 1 |
| 31883490 | 10.1016/j.ejmech.2019.111991 | PC-3 | 1 |
| 31883490 | 10.1016/j.ejmech.2019.111991 | Histone deacetylase 3 | 1 |
| 31883490 | 10.1016/j.ejmech.2019.111991 | Histone deacetylase 6 | 1 |
| 31883490 | 10.1016/j.ejmech.2019.111991 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine