Compound Detail
CHEMBL4475351
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CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C2CC2)C1=O
Basic Information
| ChEMBL ID | CHEMBL4475351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QULMQLITKMCMAK-NEKDWFFYSA-N |
5
Targets
6
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
3.45
ALogP
5
HBA
2
HBD
108.0
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.02
EC50 2 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 9.02 | 8.99 | 0.9 | 2 |
| MV4-11 CHEMBL613835 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| CREB-binding protein CHEMBL5747 | IC50 | 8.09 | 8.09 | 8.1 | 1 |
| OVCAR-3 CHEMBL614213 | EC50 | 7.04 | 7.04 | 90.4 | 1 |
| A2780 CHEMBL614004 | EC50 | 6.33 | 6.33 | 471.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 112.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 258.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 150.0 | mL.min-1.g-1 | Mus musculus |
| CL | 112.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 258.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 150.0 | 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 | = | 0.95 | nM | 9.02 | Inhibition of p300 (unknown origin) preincubated for 15 mins followed by additio... | 34801827 |
| Histone acetyltransferase p300 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as subst... | 31910017 |
| MV4-11 | IC50 | = | 4.0 | nM | 8.4 | Antiproliferative activity against human MV4-11 cells measured after 3 days by c... | 31910017 |
| CREB-binding protein | IC50 | = | 8.1 | nM | 8.09 | Inhibition of CBP (unknown origin) preincubated for 15 mins followed by addition... | 34801827 |
| OVCAR-3 | EC50 | = | 90.4 | nM | 7.04 | Antiproliferative activity against human OVCAR-3 cells assessed as inhibition of... | 34801827 |
| A2780 | EC50 | = | 471.0 | nM | 6.33 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 34801827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31910017 | 10.1021/acs.jmedchem.9b01721 | ADMET | 3 |
| 34801827 | 10.1016/j.bmc.2021.116512 | ADMET | 3 |
| 31910017 | 10.1021/acs.jmedchem.9b01721 | Histone acetyltransferase p300 | 1 |
| 31910017 | 10.1021/acs.jmedchem.9b01721 | MV4-11 | 1 |
| 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