Compound Detail
CHEMBL4169538
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C/C=C1/CN2CC[C@@]34c5cc([C@@H](C)[C@H]6[C@@H]7C[C@H]8c9c(c%10ccccc%10n9C)C[C@@H]([C@@H]7CO[C@@H]6O)N8C)c(OC)cc5N(C)[C@H]3[C@@H]2C[C@H]1C4C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4169538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBKLBFOJXKOOOC-CGOXUDJBSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
706.9
MW (Da)
5.39
ALogP
9
HBA
1
HBD
79.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 700.0 | nM | 6.16 | Growth inhibition of human HT-29 cells after 72 hrs by MTT assay | 29746134 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Growth inhibition of human KB/S cells after 72 hrs by MTT assay | 29746134 |
| MCF7 | IC50 | = | 3800.0 | nM | 5.42 | Growth inhibition of human MCF7 cells after 72 hrs by MTT assay | 29746134 |
| MDA-MB-231 | IC50 | = | 5200.0 | nM | 5.28 | Growth inhibition of human MDA-MB-231 cells after 72 hrs by MTT assay | 29746134 |
| HCT-116 | IC50 | = | 6600.0 | nM | 5.18 | Growth inhibition of human HCT116 cells after 72 hrs by MTT assay | 29746134 |
| LNCaP | IC50 | = | 6900.0 | nM | 5.16 | Growth inhibition of human LNCAP cells after 72 hrs by MTT assay | 29746134 |
| A549 | IC50 | = | 8300.0 | nM | 5.08 | Growth inhibition of human A549 cells after 72 hrs by MTT assay | 29746134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29746134 | 10.1021/acs.jnatprod.8b00170 | KB/VJ300 | 2 |
| 29746134 | 10.1021/acs.jnatprod.8b00170 | Unchecked | 1 |
| 29746134 | 10.1021/acs.jnatprod.8b00170 | PC-3 | 1 |
| 29746134 | 10.1021/acs.jnatprod.8b00170 | LNCaP | 1 |
| 29746134 | 10.1021/acs.jnatprod.8b00170 | A549 | 1 |
| 29746134 | 10.1021/acs.jnatprod.8b00170 | HCT-116 | 1 |
| 29746134 | 10.1021/acs.jnatprod.8b00170 | HT-29 | 1 |
| 29746134 | 10.1021/acs.jnatprod.8b00170 | MDA-MB-231 | 1 |
| 29746134 | 10.1021/acs.jnatprod.8b00170 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine