Compound Detail
CHEMBL4795168
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C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC(=O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4795168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKDMSRHXSWADEP-FJXLXCJVSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
0.50
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RCK8 CHEMBL4523563 | EC50 | 7.14 | 7.14 | 72.0 | 1 |
| HCC1599 CHEMBL2366063 | EC50 | 6.08 | 6.08 | 830.0 | 1 |
| CA46 CHEMBL612566 | EC50 | 6.06 | 6.06 | 880.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Hs-578T CHEMBL614645 | EC50 | 5.28 | 5.28 | 5200.0 | 1 |
| HEK-293T CHEMBL3706568 | EC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RCK8 | EC50 | = | 72.0 | nM | 7.14 | Cytotoxicity against human RC-K8 cells assessed as reduction in cell viability m... | 33062173 |
| HCC1599 | EC50 | = | 830.0 | nM | 6.08 | Cytotoxicity against human HCC1599 cells assessed as reduction in cell viability... | 33062173 |
| CA46 | EC50 | = | 880.0 | nM | 6.06 | Cytotoxicity against human CA46 cells assessed as reduction in cell viability me... | 33062173 |
| Unchecked | EC50 | = | 1700.0 | nM | 5.77 | Inhibition of IKKalpha/IKKbeta in human HEK293T cells transfected with firefly l... | 33062173 |
| Hs-578T | EC50 | = | 5200.0 | nM | 5.28 | Cytotoxicity against human Hs-578T cells assessed as reduction in cell viability... | 33062173 |
| HEK-293T | EC50 | = | 7100.0 | nM | 5.15 | Cytotoxicity against human HEK293T cells assessed as reduction in cell viability... | 33062173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062173 | 10.1021/acsmedchemlett.9b00613 | Unchecked | 5 |
| 33062173 | 10.1021/acsmedchemlett.9b00613 | CA46 | 1 |
| 33062173 | 10.1021/acsmedchemlett.9b00613 | HEK-293T | 1 |
| 33062173 | 10.1021/acsmedchemlett.9b00613 | Hs-578T | 1 |
| 33062173 | 10.1021/acsmedchemlett.9b00613 | PSN1 | 1 |
| 33062173 | 10.1021/acsmedchemlett.9b00613 | HCC1599 | 1 |
| 33062173 | 10.1021/acsmedchemlett.9b00613 | RCK8 | 1 |
| 33062173 | 10.1021/acsmedchemlett.9b00613 | SUD4 | 1 |
| 33062173 | 10.1021/acsmedchemlett.9b00613 | NCI-H446 | 1 |
Data from ChEMBL 36 via Core Engine