Compound Detail
CHEMBL469932
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CO[C@H]1C[C@H](C)Cc2cccc(c2)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL469932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSRDDIXOACNXNB-DULVUOHVSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.37
ALogP
6
HBA
3
HBD
120.1
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.02
Kd 1 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 8.27 | 8.27 | 5.4 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| NCI-H596 CHEMBL612256 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Kd | = | 5.4 | nM | 8.27 | Binding affinity to human recombinant Hsp90alpha N-terminal domain by isothermal... | 19231864 |
| SK-BR-3 | IC50 | = | 96.0 | nM | 7.02 | Cytotoxicity against human SKBR3 cells after 72 hrs | 19231864 |
| MCF7 | IC50 | = | 139.0 | nM | 6.86 | Cytotoxicity against human MCF7 cells after 72 hrs | 19231864 |
| NON-PROTEIN TARGET | IC50 | = | 190.0 | nM | 6.72 | Cytotoxicity against NQ01-deficient human MDA468 cells after 72 hrs | 19231864 |
| HCT-116 | IC50 | = | 240.0 | nM | 6.62 | Cytotoxicity against human HCT116 cells after 72 hrs | 19231864 |
| SK-OV-3 | IC50 | = | 320.0 | nM | 6.5 | Cytotoxicity against human SKOV3 cells after 72 hrs | 19231864 |
| NCI-H596 | IC50 | = | 390.0 | nM | 6.41 | Cytotoxicity against NQ01-deficient human NCI-H596 cells after 72 hrs | 19231864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19231864 | 10.1021/jm900012a | Heat shock protein HSP 90-alpha | 2 |
| 19231864 | 10.1021/jm900012a | SK-BR-3 | 1 |
| 19231864 | 10.1021/jm900012a | SK-OV-3 | 1 |
| 19231864 | 10.1021/jm900012a | HCT-116 | 1 |
| 19231864 | 10.1021/jm900012a | MCF7 | 1 |
| 19231864 | 10.1021/jm900012a | NON-PROTEIN TARGET | 1 |
| 19231864 | 10.1021/jm900012a | NCI-H596 | 1 |
Data from ChEMBL 36 via Core Engine