Compound Detail
CHEMBL4587968
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
Basic Information
| ChEMBL ID | CHEMBL4587968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDEZYUOBIXKTHI-NVQXNPDNSA-N |
7
Targets
7
Activities
1
Assay Types
11
PK Parameters
17
Publications
0
Known Names
Molecular Properties
557.5
MW (Da)
3.27
ALogP
6
HBA
1
HBD
96.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Maver1 CHEMBL4483260 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| CWR22R CHEMBL612657 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| LNCaP-Clone-FGC CHEMBL2366172 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Kasumi 1 CHEMBL613988 | IC50 | 7.39 | 7.39 | 40.5 | 1 |
| K562 CHEMBL385 | IC50 | 6.98 | 6.98 | 104.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1237.65 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2068.32 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 18.2 | mL.min-1.g-1 | Homo sapiens |
| CL | 32.7 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 36.8 | mL.min-1.g-1 | Mus musculus |
| CL | 13.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1120.0 | nM | Rattus norvegicus |
| F | 56.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 1.02 | hr | Rattus norvegicus |
| Tmax | 0.83 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone acetyltransferase p300 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as subst... | 31910017 |
| Maver1 | IC50 | = | 2.6 | nM | 8.59 | Antiproliferative activity against human Maver1 cells measured after 3 days by c... | 31910017 |
| MV4-11 | IC50 | = | 4.2 | nM | 8.38 | Antiproliferative activity against human MV4-11 cells measured after 3 days by c... | 31910017 |
| CWR22R | IC50 | = | 4.4 | nM | 8.36 | Antiproliferative activity against human 22Rv1 cells measured after 3 days by ce... | 31910017 |
| LNCaP-Clone-FGC | IC50 | = | 9.8 | nM | 8.01 | Antiproliferative activity against human LNCaP-FGC cells measured after 5 days b... | 31910017 |
| Kasumi 1 | IC50 | = | 40.5 | nM | 7.39 | Antiproliferative activity against human Kasumi-1 cells measured after 3 days by... | 31910017 |
| K562 | IC50 | = | 104.4 | nM | 6.98 | Antiproliferative activity against human K562 cells measured after 3 days by cel... | 31910017 |
Literature References
Data from ChEMBL 36 via Core Engine