Compound Detail
CHEMBL4216538
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CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](NC(=O)c3cccc(OC)c3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4216538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXRLNQZYPGGFAB-MCFGCKSQSA-M |
| Parent Compound | CHEMBL4302149 |
| Active Moiety | CHEMBL4302149 |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
884.2
MW (Da)
7.63
ALogP
11
HBA
4
HBD
179.3
PSA (Ų)
0.13
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.86 | 5.86 | 1380.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.65 | 5.65 | 2250.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 5.58 | 5.58 | 2640.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.4 | 5.4 | 3980.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 5.01 | 5.01 | 9810.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.95 | 4.95 | 11150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 820.0 | nM | 6.09 | Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... | 29466777 |
| A549 | IC50 | = | 1380.0 | nM | 5.86 | Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... | 29466777 |
| HeLa | IC50 | = | 2250.0 | nM | 5.65 | Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 4... | 29466777 |
| 4T1 | IC50 | = | 2640.0 | nM | 5.58 | Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48... | 29466777 |
| SW480 | IC50 | = | 3980.0 | nM | 5.4 | Cytotoxicity against human SW480 cells assessed as cell growth inhibition after ... | 29466777 |
| SMMC-7721 | IC50 | = | 9810.0 | nM | 5.01 | Cytotoxicity against human SMMC7721 cells assessed as cell growth inhibition aft... | 29466777 |
| MCF7 | IC50 | = | 11150.0 | nM | 4.95 | Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 4... | 29466777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29466777 | 10.1016/j.ejmech.2018.02.004 | 4T1 | 1 |
| 29466777 | 10.1016/j.ejmech.2018.02.004 | HL-60 | 1 |
| 29466777 | 10.1016/j.ejmech.2018.02.004 | A549 | 1 |
| 29466777 | 10.1016/j.ejmech.2018.02.004 | HeLa | 1 |
| 29466777 | 10.1016/j.ejmech.2018.02.004 | MCF7 | 1 |
| 29466777 | 10.1016/j.ejmech.2018.02.004 | SW480 | 1 |
| 29466777 | 10.1016/j.ejmech.2018.02.004 | SMMC-7721 | 1 |
Data from ChEMBL 36 via Core Engine