Compound Detail
CHEMBL4877972
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Basic Information
| ChEMBL ID | CHEMBL4877972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYNPRJDZKCDHDH-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.43
ALogP
10
HBA
4
HBD
171.0
PSA (Ų)
0.15
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-HEP1 CHEMBL614912 | IC50 | 4.85 | 4.85 | 14070.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.64 | 4.64 | 23140.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.54 | 4.54 | 28560.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 4.54 | 4.54 | 28790.0 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 4.43 | 4.43 | 36790.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 4.38 | 4.38 | 41230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-HEP1 | IC50 | = | 14070.0 | nM | 4.85 | Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of... | 34509167 |
| HCT-116 | IC50 | = | 23140.0 | nM | 4.64 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 34509167 |
| HepG2 | IC50 | = | 28560.0 | nM | 4.54 | Antiproliferative activity against human HepG2 cells assessed as inhibition of c... | 34509167 |
| Hep 3B2 | IC50 | = | 28790.0 | nM | 4.54 | Antiproliferative activity against human Hep3B cells assessed as inhibition of c... | 34509167 |
| CNE-2 | IC50 | = | 36790.0 | nM | 4.43 | Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... | 34509167 |
| Huh-7 | IC50 | = | 41230.0 | nM | 4.38 | Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... | 34509167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34509167 | 10.1016/j.ejmech.2021.113824 | HepG2 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | MDA-MB-231 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | HCT-116 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | MCF7 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | HeLa | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | CNE-2 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | A549 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | Huh-7 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | SNU-423 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | SK-HEP1 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | Bel-7402 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | Hep 3B2 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | PLC-PRF-5 | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | Serine/threonine-protein kinase mTOR | 1 |
| 34509167 | 10.1016/j.ejmech.2021.113824 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine