Compound Detail
CHEMBL4854066
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Basic Information
| ChEMBL ID | CHEMBL4854066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAPHOPSWNUKJNM-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
1.84
ALogP
8
HBA
2
HBD
112.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MGC-803 CHEMBL3706566 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.72 | 6.72 | 189.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.28 | 6.28 | 521.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.12 | 6.12 | 753.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.95 | 5.95 | 1131.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 4.71 | 4.71 | 19600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MGC-803 | IC50 | = | 105.0 | nM | 6.98 | Antiproliferative activity against human MGC-803 cells assessed as cell growth i... | 34454126 |
| MCF7 | IC50 | = | 189.0 | nM | 6.72 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 34454126 |
| Histone deacetylase | IC50 | = | 250.0 | nM | 6.6 | Inhibition of HDAC (unknown origin) | 34454126 |
| HepG2 | IC50 | = | 521.0 | nM | 6.28 | Antiproliferative activity against human HepG2 cells assessed as cell growth inh... | 34454126 |
| HeLa | IC50 | = | 753.0 | nM | 6.12 | Antiproliferative activity against human HeLa cells assessed as cell growth inhi... | 34454126 |
| U-937 | IC50 | = | 1131.0 | nM | 5.95 | Antiproliferative activity against human U-937 cells assessed as cell growth inh... | 34454126 |
| Tubulin | IC50 | = | 19600.0 | nM | 4.71 | Inhibition of tubulin polymerization (unknown origin) measured after 1 min by fl... | 34454126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34454126 | 10.1016/j.ejmech.2021.113790 | U-937 | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | A549 | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | MGC-803 | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | HepG2 | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | MCF7 | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | HeLa | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | Histone deacetylase | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine