Compound Detail
CHEMBL444982
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL444982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZLWUYJLOIAQFC-HRDZKRTASA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
588.8
MW (Da)
5.70
ALogP
6
HBA
4
HBD
116.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.04 | 5.04 | 9130.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.94 | 4.94 | 11570.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.8 | 4.8 | 15760.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.71 | 4.71 | 19590.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.65 | 4.65 | 22340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 4000.0 | nM | 5.4 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 31301930 |
| HL-60 | IC50 | = | 9130.0 | nM | 5.04 | Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... | 23992864 |
| HepG2 | IC50 | = | 11570.0 | nM | 4.94 | Cytotoxicity against human HepG2 cells assessed as cell viability after 72 hrs b... | 23992864 |
| NON-PROTEIN TARGET | IC50 | = | 15760.0 | nM | 4.8 | Cytotoxicity against human U87MG cells assessed as cell viability after 72 hrs b... | 23992864 |
| HeLa | IC50 | = | 19590.0 | nM | 4.71 | Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... | 23992864 |
| A549 | IC50 | = | 22340.0 | nM | 4.65 | Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... | 23992864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16038539 | 10.1021/np050001a | KB | 1 |
| 16038539 | 10.1021/np050001a | NON-PROTEIN TARGET | 1 |
| 16038539 | 10.1021/np050001a | NCI-H187 | 1 |
| 16038539 | 10.1021/np050001a | Vero | 1 |
| 19449879 | 10.1021/np900164b | HL-60 | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | NON-PROTEIN TARGET | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | HeLa | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | A549 | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | HL-60 | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | HepG2 | 1 |
| 31301930 | 10.1016/j.bmcl.2019.07.010 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine