Compound Detail
CHEMBL2376822
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C=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(OC1[C@@H]3[C@@H]1O[C@]1(COC(=O)c1ccccc1)[C@@H](O)[C@@]1(O)[C@H]4C[C@H](C)[C@@H]1O)O2
Basic Information
| ChEMBL ID | CHEMBL2376822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKRXIDRIIJZHJE-QNLQFRPWSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
3.07
ALogP
9
HBA
3
HBD
127.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.44 | 5.44 | 3620.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 4.74 | 4.74 | 18110.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.7 | 4.7 | 20160.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.7 | 4.7 | 20170.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.63 | 4.63 | 23380.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.6 | 4.6 | 25280.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.55 | 4.55 | 28140.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.52 | 4.52 | 29900.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.51 | 4.51 | 30850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3620.0 | nM | 5.44 | Cytotoxicity against human A375-S2 cells after 48 hrs by MTT assay | 23558238 |
| U-937 | IC50 | = | 18110.0 | nM | 4.74 | Cytotoxicity against human U937 cells after 48 hrs by MTT assay | 23558238 |
| K562 | IC50 | = | 20160.0 | nM | 4.7 | Cytotoxicity against human K562 cells after 48 hrs by MTT assay | 23558238 |
| HeLa | IC50 | = | 20170.0 | nM | 4.7 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 23558238 |
| A549 | IC50 | = | 23380.0 | nM | 4.63 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 23558238 |
| MCF7 | IC50 | = | 25280.0 | nM | 4.6 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 23558238 |
| HCT-116 | IC50 | = | 28140.0 | nM | 4.55 | Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay | 23558238 |
| HepG2 | IC50 | = | 29900.0 | nM | 4.52 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 23558238 |
| HL-60 | IC50 | = | 30850.0 | nM | 4.51 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 23558238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23558238 | 10.1016/j.bmcl.2013.03.025 | K562 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | U-937 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HL-60 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HT-1080 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | NON-PROTEIN TARGET | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | A549 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HCT-116 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HepG2 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | MCF7 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine