Compound Detail
CHEMBL500607
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CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
Basic Information
| ChEMBL ID | CHEMBL500607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXHVFDQYSSFKAR-MVRGBOKSSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
2.90
ALogP
9
HBA
6
HBD
149.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.76 | 4.76 | 17350.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.71 | 4.71 | 19620.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 4.71 | 4.71 | 19510.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.51 | 4.51 | 31180.0 | 1 |
| Leishmania major CHEMBL612879 | IC50 | 4.25 | 4.25 | 56510.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.0 | 4.0 | 99400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 17350.0 | nM | 4.76 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... | 28482219 |
| NIH3T3 | IC50 | = | 19510.0 | nM | 4.71 | Cytotoxicity against mouse 3T3 cells after 72 hrs by MTT assay | 18771242 |
| DU-145 | IC50 | = | 19620.0 | nM | 4.71 | Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... | 28482219 |
| A549 | IC50 | = | 29000.0 | nM | 4.54 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 28482219 |
| MCF7 | IC50 | = | 31180.0 | nM | 4.51 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 28482219 |
| Leishmania major | IC50 | = | 56510.0 | nM | 4.25 | Antileishmanial activity against Leishmania major DESTO promastigotes after 72 h... | 18771242 |
| HEK293 | IC50 | = | 99400.0 | nM | 4.0 | Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ... | 28482219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28482219 | 10.1016/j.ejmech.2017.04.065 | Spodoptera litura | 6 |
| 18771242 | 10.1021/np800161j | Leishmania major | 1 |
| 18771242 | 10.1021/np800161j | NIH3T3 | 1 |
| 28482219 | 10.1016/j.ejmech.2017.04.065 | MCF7 | 1 |
| 28482219 | 10.1016/j.ejmech.2017.04.065 | DU-145 | 1 |
| 28482219 | 10.1016/j.ejmech.2017.04.065 | HEK293 | 1 |
| 28482219 | 10.1016/j.ejmech.2017.04.065 | A549 | 1 |
| 28482219 | 10.1016/j.ejmech.2017.04.065 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine