Compound Detail
CHEMBL4473066
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CC1=C(C)C(=O)C(C(C)(C)CC(=O)O[C@@H]2[C@@]3(C(C)C)O[C@H]3[C@@H]3O[C@]34[C@]23O[C@H]3C[C@H]2C3=C(CC[C@@]24C)C(=O)OC3)=C(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL4473066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVNCNGXGXYJAFK-UHCLYVPCSA-N |
4
Targets
4
Activities
1
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
3.88
ALogP
9
HBA
0
HBD
124.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 7.42 | 7.42 | 38.2 | 1 |
| HepG2 CHEMBL395 | IC50 | 7.26 | 7.26 | 54.3 | 1 |
| A549 CHEMBL392 | IC50 | 7.23 | 7.23 | 59.4 | 1 |
| Hepatocyte CHEMBL613289 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 410.0 | nM | Mus musculus |
| T1/2 | 0.1212 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 0.02717 | hr | Mus musculus |
| T1/2 | 0.2517 | hr | Mus musculus |
| T1/2 | 2.567 | hr | Mus musculus |
| Tmax | 0.05 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 38.2 | nM | 7.42 | Cytotoxicity against human HeLa cells after 48 hrs by XTT assay | 30613335 |
| HepG2 | IC50 | = | 54.3 | nM | 7.26 | Cytotoxicity against human HepG2 cells after 48 hrs by XTT assay | 30613335 |
| A549 | IC50 | = | 59.4 | nM | 7.23 | Cytotoxicity against human A549 cells after 48 hrs by XTT assay | 30613335 |
| Hepatocyte | IC50 | = | 540.0 | nM | 6.27 | Cytotoxicity against primary hepatocytes (unknown origin) after 48 hrs by XTT as... | 30613335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613335 | 10.1021/acsmedchemlett.8b00404 | ADMET | 15 |
| 30613335 | 10.1021/acsmedchemlett.8b00404 | NAD(P)H dehydrogenase [quinone] 1 | 7 |
| 30613335 | 10.1021/acsmedchemlett.8b00404 | HepG2 | 3 |
| 30613335 | 10.1021/acsmedchemlett.8b00404 | Unchecked | 3 |
| 30613335 | 10.1021/acsmedchemlett.8b00404 | General transcription and DNA repair factor IIH helicase/translocase subunit XPB | 1 |
| 30613335 | 10.1021/acsmedchemlett.8b00404 | Hepatocyte | 1 |
| 30613335 | 10.1021/acsmedchemlett.8b00404 | Keratinocyte | 1 |
| 30613335 | 10.1021/acsmedchemlett.8b00404 | HeLa | 1 |
| 30613335 | 10.1021/acsmedchemlett.8b00404 | A549 | 1 |
| 30613335 | 10.1021/acsmedchemlett.8b00404 | Cytochrome P450 | 1 |
Data from ChEMBL 36 via Core Engine