Compound Detail
CHEMBL509507
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CCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[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 | CHEMBL509507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFRFGVHNKJYNOV-DOVUUNBWSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
793.0
MW (Da)
4.80
ALogP
11
HBA
2
HBD
133.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| HCT-116/VM46 CHEMBL614575 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| KB CHEMBL398 | IC50 | 5.69 | 5.69 | 2060.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.34 | 5.34 | 4530.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.33 | 5.33 | 4630.0 | 1 |
| Lu1 CHEMBL613290 | IC50 | 5.22 | 5.22 | 5980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 65.0 | nM | 7.19 | Cytotoxicity against mouse L1210 cells | 22247789 |
| HCT-116 | IC50 | = | 75.0 | nM | 7.12 | Cytotoxicity against human HCT116 cells | 22247789 |
| HCT-116/VM46 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human vinblastin-resistant HCT116/VM46 cells | 22247789 |
| KB | IC50 | = | 2060.0 | nM | 5.69 | Cytotoxicity against human KB cells after 72 hrs by SRB assay | 26522953 |
| HepG2 | IC50 | = | 4530.0 | nM | 5.34 | Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay | 26522953 |
| MCF7 | IC50 | = | 4630.0 | nM | 5.33 | Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay | 26522953 |
| Lu1 | IC50 | = | 5980.0 | nM | 5.22 | Cytotoxicity against human Lu1 cells after 72 hrs by SRB assay | 26522953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22247789 | 10.1021/ml200236a | HCT-116/VM46 | 1 |
| 22247789 | 10.1021/ml200236a | HCT-116 | 1 |
| 22247789 | 10.1021/ml200236a | L1210 | 1 |
| 26522953 | 10.1016/j.bmcl.2015.10.040 | Lu1 | 1 |
| 26522953 | 10.1016/j.bmcl.2015.10.040 | KB | 1 |
| 26522953 | 10.1016/j.bmcl.2015.10.040 | HepG2 | 1 |
| 26522953 | 10.1016/j.bmcl.2015.10.040 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine