Compound Detail
CHEMBL4649689
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C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[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 | CHEMBL4649689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFXJMPSEDMJGBM-KQOVDUKSSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
747.8
MW (Da)
0.36
ALogP
14
HBA
7
HBD
245.4
PSA (Ų)
0.12
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SMMC-7721 CHEMBL613831 | IC50 | 5.28 | 5.28 | 5260.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.21 | 5.21 | 6130.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.2 | 5.2 | 6280.0 | 1 |
| CNE2Z CHEMBL4632328 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.54 | 4.54 | 28520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SMMC-7721 | IC50 | = | 5260.0 | nM | 5.28 | Antiproliferative activity against human SMMC7721 cells assessed as cell growth ... | 32527461 |
| SW480 | IC50 | = | 6130.0 | nM | 5.21 | Antiproliferative activity against human SW480 cells assessed as cell growth inh... | 32527461 |
| HepG2 | IC50 | = | 6280.0 | nM | 5.2 | Antiproliferative activity against human HepG2 cells assessed as cell growth inh... | 32527461 |
| CNE2Z | IC50 | = | 9200.0 | nM | 5.04 | Antiproliferative activity against human CNE2Z cells assessed as cell growth inh... | 32527461 |
| MDA-MB-231 | IC50 | = | 28520.0 | nM | 4.54 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... | 32527461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32527461 | 10.1016/j.bmcl.2020.127282 | Heat shock protein HSP90 | 6 |
| 32527461 | 10.1016/j.bmcl.2020.127282 | CNE2Z | 4 |
| 32527461 | 10.1016/j.bmcl.2020.127282 | ADMET | 4 |
| 32527461 | 10.1016/j.bmcl.2020.127282 | No relevant target | 2 |
| 32527461 | 10.1016/j.bmcl.2020.127282 | SMMC-7721 | 1 |
| 32527461 | 10.1016/j.bmcl.2020.127282 | HepG2 | 1 |
| 32527461 | 10.1016/j.bmcl.2020.127282 | MDA-MB-231 | 1 |
| 32527461 | 10.1016/j.bmcl.2020.127282 | SW480 | 1 |
Data from ChEMBL 36 via Core Engine