Compound Detail
CHEMBL2376826
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C=C(C)[C@]1(O)C[C@@H](C)[C@@]2(O)[C@H]([C@H]1OC(=O)c1ccccc1)[C@H](O)[C@](O)(COC(=O)/C=C/C=C/CCCCC)[C@@H](O)[C@@]1(O)[C@H]2C[C@H](C)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2376826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAPRQAJGDAZICI-UMYSLSSFSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
672.8
MW (Da)
2.36
ALogP
11
HBA
7
HBD
194.2
PSA (Ų)
0.06
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.0 | 5.0 | 10060.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 4.81 | 4.81 | 15630.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.75 | 4.75 | 17850.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.68 | 4.68 | 20910.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.68 | 4.68 | 21050.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.64 | 4.64 | 22910.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.62 | 4.62 | 23690.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.61 | 4.61 | 24540.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.45 | 4.45 | 35770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 10060.0 | nM | 5.0 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 23558238 |
| U-937 | IC50 | = | 15630.0 | nM | 4.81 | Cytotoxicity against human U937 cells after 48 hrs by MTT assay | 23558238 |
| HepG2 | IC50 | = | 17850.0 | nM | 4.75 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 23558238 |
| A549 | IC50 | = | 20910.0 | nM | 4.68 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 23558238 |
| HeLa | IC50 | = | 21050.0 | nM | 4.68 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 23558238 |
| HT-1080 | IC50 | = | 22910.0 | nM | 4.64 | Cytotoxicity against human HT1080 cells after 48 hrs by MTT assay | 23558238 |
| NON-PROTEIN TARGET | IC50 | = | 23690.0 | nM | 4.62 | Cytotoxicity against human A375-S2 cells after 48 hrs by MTT assay | 23558238 |
| K562 | IC50 | = | 24540.0 | nM | 4.61 | Cytotoxicity against human K562 cells after 48 hrs by MTT assay | 23558238 |
| HCT-116 | IC50 | = | 35770.0 | nM | 4.45 | Cytotoxicity against human HCT116 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