Compound Detail
CHEMBL5083020
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CNC(=O)Nc1cc2c(cc1F)[C@@]1(CC2)OC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C2CC2)C1=O
Basic Information
| ChEMBL ID | CHEMBL5083020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGXPWHYWZIJKLJ-NEKDWFFYSA-N |
4
Targets
4
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
3.59
ALogP
5
HBA
2
HBD
108.0
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.37
IC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| CREB-binding protein CHEMBL5747 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| OVCAR-3 CHEMBL614213 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 5.35 | 5.35 | 4470.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 161.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 94.4 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 106.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone acetyltransferase p300 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of p300 (unknown origin) preincubated for 15 mins followed by additio... | 34801827 |
| CREB-binding protein | IC50 | = | 8.2 | nM | 8.09 | Inhibition of CBP (unknown origin) preincubated for 15 mins followed by addition... | 34801827 |
| OVCAR-3 | EC50 | = | 4300.0 | nM | 5.37 | Antiproliferative activity against human OVCAR-3 cells assessed as inhibition of... | 34801827 |
| A2780 | EC50 | = | 4470.0 | nM | 5.35 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 34801827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34801827 | 10.1016/j.bmc.2021.116512 | ADMET | 3 |
| 34801827 | 10.1016/j.bmc.2021.116512 | Histone acetyltransferase p300 | 1 |
| 34801827 | 10.1016/j.bmc.2021.116512 | CREB-binding protein | 1 |
| 34801827 | 10.1016/j.bmc.2021.116512 | OVCAR-3 | 1 |
| 34801827 | 10.1016/j.bmc.2021.116512 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine