Compound Detail
CHEMBL5220994
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O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(Cl)cc2)CC(F)(F)C1
Basic Information
| ChEMBL ID | CHEMBL5220994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWMDIJGVLFEWKQ-RHSMWYFYSA-N |
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
477.9
MW (Da)
3.86
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.5
IC50 1 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| CREB-binding protein/Histone acetyltransferase p300 CHEMBL3883300 | EC50 | 8.5 | 8.5 | 3.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 102.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 95.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 439.45 | nM | Rattus norvegicus |
| MRT | 0.37 | hr | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone acetyltransferase p300 | IC50 | = | 0.07943 | nM | 10.1 | Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(... | 36302181 |
| CREB-binding protein/Histone acetyltransferase p300 | EC50 | = | 3.162 | nM | 8.5 | Inhibition of CBP/p300 in human COLO 320HSR cells assessed as reduction of C-myc... | 36302181 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36302181 | 10.1021/acs.jmedchem.2c00670 | ADMET | 7 |
| 36302181 | 10.1021/acs.jmedchem.2c00670 | CREB-binding protein/Histone acetyltransferase p300 | 4 |
| 36302181 | 10.1021/acs.jmedchem.2c00670 | Histone acetyltransferase p300 | 2 |
| 36302181 | 10.1021/acs.jmedchem.2c00670 | No relevant target | 1 |
| 36302181 | 10.1021/acs.jmedchem.2c00670 | CREB-binding protein | 1 |
| 36302181 | 10.1021/acs.jmedchem.2c00670 | Histone acetyltransferase KAT7 | 1 |
| 36302181 | 10.1021/acs.jmedchem.2c00670 | Histone acetyltransferase KAT2A | 1 |
| 36302181 | 10.1021/acs.jmedchem.2c00670 | Histone acetyltransferase KAT6B | 1 |
| 36302181 | 10.1021/acs.jmedchem.2c00670 | Histone acetyltransferase KAT5 | 1 |
| 36302181 | 10.1021/acs.jmedchem.2c00670 | Histone acetyltransferase KAT2B | 1 |
Data from ChEMBL 36 via Core Engine