Compound Detail
CHEMBL3612407
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C=C1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL3612407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSYNDENWACHKES-QPJACAMESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
480.7
MW (Da)
7.55
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 5.87 | 5.87 | 1350.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.67 | 5.67 | 2160.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.53 | 5.53 | 2930.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.35 | 5.35 | 4430.0 | 1 |
| 8505C CHEMBL1075387 | EC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 1350.0 | nM | 5.87 | Cytotoxicity against human HT-29 cells assessed as cell survival after 96 hrs by... | 26177446 |
| NON-PROTEIN TARGET | EC50 | = | 2160.0 | nM | 5.67 | Cytotoxicity against human 518A2 cells assessed as cell survival after 96 hrs by... | 26177446 |
| A549 | EC50 | = | 2930.0 | nM | 5.53 | Cytotoxicity against human A549 cells assessed as cell survival after 96 hrs by ... | 26177446 |
| MCF7 | EC50 | = | 4430.0 | nM | 5.35 | Cytotoxicity against human MCF7 cells assessed as cell survival after 96 hrs by ... | 26177446 |
| 8505C | EC50 | = | 6100.0 | nM | 5.21 | Cytotoxicity against human 8505C cells assessed as cell survival after 96 hrs by... | 26177446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26177446 | 10.1016/j.ejmech.2015.07.004 | NON-PROTEIN TARGET | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | 8505C | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | A549 | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | HT-29 | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine