Compound Detail
CHEMBL4210624
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CC[C@]1(NC(=O)N2Cc3ccc(NC(=O)c4cccnn4)cc3C2)C[C@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
Basic Information
| ChEMBL ID | CHEMBL4210624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APXWJKNBEPTQLC-FIIYAEKMSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1094.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
| HCT-116 CHEMBL394 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
| A549 CHEMBL392 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| HCT-116/VM46 CHEMBL614575 | IC50 | 9.06 | 9.06 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 0.06 | nM | 10.22 | Growth inhibition of mouse L1210 cells after 72 hrs by phosphatase assay | 29439899 |
| HCT-116 | IC50 | = | 0.07 | nM | 10.15 | Growth inhibition of human HCT116 cells after 72 hrs by phosphatase assay | 29439899 |
| Unchecked | IC50 | = | 0.26 | nM | 9.59 | Growth inhibition of human A549-T24 cells over-expressing class-3 beta-tubulin | 29439899 |
| A549 | IC50 | = | 0.53 | nM | 9.28 | Growth inhibition of human A549 cells | 29439899 |
| HCT-116/VM46 | IC50 | = | 0.87 | nM | 9.06 | Growth inhibition of human HCT116/VM46 cells over-expressing P-gp after 72 hrs b... | 29439899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29439899 | 10.1016/j.bmcl.2018.02.006 | Unchecked | 3 |
| 29439899 | 10.1016/j.bmcl.2018.02.006 | L1210 | 1 |
| 29439899 | 10.1016/j.bmcl.2018.02.006 | HCT-116 | 1 |
| 29439899 | 10.1016/j.bmcl.2018.02.006 | HCT-116/VM46 | 1 |
| 29439899 | 10.1016/j.bmcl.2018.02.006 | A549 | 1 |
Data from ChEMBL 36 via Core Engine