Compound Detail
CHEMBL4776344
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Basic Information
| ChEMBL ID | CHEMBL4776344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEHBQHGYKVRZGN-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
401.9
MW (Da)
3.46
ALogP
5
HBA
2
HBD
98.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1299 CHEMBL612255 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.94 | 5.94 | 1140.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.5 | 5.5 | 3130.0 | 1 |
| Methionine synthase CHEMBL2150844 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1299 | IC50 | = | 49.0 | nM | 7.31 | Antiproliferative activity against human H1299 cells assessed as reduction in ce... | 32058237 |
| HL-60 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human HL-60 cells assessed as reduction in ce... | 32058237 |
| HeLa | IC50 | = | 440.0 | nM | 6.36 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 32058237 |
| HT-29 | IC50 | = | 1140.0 | nM | 5.94 | Antiproliferative activity against human HT29 cells assessed as reduction in cel... | 32058237 |
| A549 | IC50 | = | 3130.0 | nM | 5.5 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 32058237 |
| Methionine synthase | IC50 | = | 13500.0 | nM | 4.87 | Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 ... | 32058237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32058237 | 10.1016/j.ejmech.2020.112113 | NCI-H1299 | 1 |
| 32058237 | 10.1016/j.ejmech.2020.112113 | A549 | 1 |
| 32058237 | 10.1016/j.ejmech.2020.112113 | HL-60 | 1 |
| 32058237 | 10.1016/j.ejmech.2020.112113 | HeLa | 1 |
| 32058237 | 10.1016/j.ejmech.2020.112113 | HT-29 | 1 |
| 32058237 | 10.1016/j.ejmech.2020.112113 | Methionine synthase | 1 |
Data from ChEMBL 36 via Core Engine