Compound Detail
CHEMBL4776995
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COCCOCCOCCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL4776995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLEROOQKZZNPCB-OHNMWDNLSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
691.8
MW (Da)
2.03
ALogP
12
HBA
4
HBD
194.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.13
Kd 1 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.86 | 5.86 | 1370.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.56 | 5.56 | 2770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 740.0 | nM | 6.13 | Antiproliferative activity against human SK-OV-3 cells assessed as reduction in ... | 32663707 |
| U-87 MG | IC50 | = | 790.0 | nM | 6.1 | Antiproliferative activity against human U-87 MG cells assessed as reduction in ... | 32663707 |
| PC-3 | IC50 | = | 810.0 | nM | 6.09 | Antiproliferative activity against human PC-3 cells assessed as reduction in cel... | 32663707 |
| A549 | IC50 | = | 910.0 | nM | 6.04 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 32663707 |
| SK-BR-3 | IC50 | = | 930.0 | nM | 6.03 | Antiproliferative activity against human SK-BR-3 cells assessed as reduction in ... | 32663707 |
| Unchecked | Kd | = | 1370.0 | nM | 5.86 | Binding affinity to HSP90 (unknown origin) assessed as dissociation constant by ... | 32663707 |
| Unchecked | IC50 | = | 2770.0 | nM | 5.56 | Cytotoxicity against human HDF cells assessed as reduction in cell growth incuba... | 32663707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32663707 | 10.1016/j.ejmech.2020.112624 | Unchecked | 7 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | SK-BR-3 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | SK-OV-3 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | PC-3 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | U-87 MG | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | A549 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine