Compound Detail
CHEMBL4850099
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Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCN1CCN(c3ccc4nnc(Cl)n4n3)CC1)C(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL4850099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUSRZMVAOXBGCE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
626.2
MW (Da)
5.61
ALogP
9
HBA
0
HBD
99.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| U-266 CHEMBL2366315 | IC50 | 5.68 | 5.68 | 2110.0 | 1 |
| CT26 CHEMBL613866 | IC50 | 4.8 | 4.8 | 15770.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.78 | 4.78 | 16730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of BRD4-BD1 (unknown origin) preincubated for 15 mins followed by sub... | 33862375 |
| U-266 | IC50 | = | 2110.0 | nM | 5.68 | Antiproliferative activity against human U-266 cells assessed as inhibition of c... | 33862375 |
| CT26 | IC50 | = | 15770.0 | nM | 4.8 | Antiproliferative activity against human CT26 cells assessed as inhibition of ce... | 33862375 |
| HepG2 | IC50 | = | 16730.0 | nM | 4.78 | Antiproliferative activity against human HepG2 cells assessed as inhibition of c... | 33862375 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33862375 | 10.1016/j.bmc.2021.116133 | U-266 | 17 |
| 33862375 | 10.1016/j.bmc.2021.116133 | Bromodomain-containing protein 4 | 3 |
| 33862375 | 10.1016/j.bmc.2021.116133 | CT26 | 2 |
| 33862375 | 10.1016/j.bmc.2021.116133 | HepG2 | 2 |
| 33862375 | 10.1016/j.bmc.2021.116133 | MCF-10A | 1 |
| 33862375 | 10.1016/j.bmc.2021.116133 | MCF7 | 1 |
| 33862375 | 10.1016/j.bmc.2021.116133 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine