Compound Detail
CHEMBL2376771
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CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5[C@](C(=O)NCc6ccccc6)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL2376771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBOFQLIPFAWPNQ-CDIUFPSMSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
661.9
MW (Da)
7.55
ALogP
6
HBA
2
HBD
101.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.92 | 4.92 | 12100.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 4.86 | 4.86 | 13710.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.72 | 4.72 | 19180.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
| NCI-H446 CHEMBL612440 | IC50 | 4.57 | 4.57 | 26920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 12100.0 | nM | 4.92 | Cytotoxicity against human SPC-A1 cells after 24 hrs by MTT assay | 23558236 |
| A-375 | IC50 | = | 13710.0 | nM | 4.86 | Cytotoxicity against human A375 cells after 24 hrs by MTT assay | 23558236 |
| HeLa | IC50 | = | 19180.0 | nM | 4.72 | Cytotoxicity against human HeLa cells after 24 hrs by MTT assay | 23558236 |
| HepG2 | IC50 | = | 19500.0 | nM | 4.71 | Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay | 23558236 |
| NCI-H446 | IC50 | = | 26920.0 | nM | 4.57 | Cytotoxicity against human NCI-H446 cells after 24 hrs by MTT assay | 23558236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23558236 | 10.1016/j.bmcl.2013.03.005 | NCI-H446 | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | HepG2 | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | HeLa | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | NON-PROTEIN TARGET | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine