Compound Detail
CHEMBL5178356
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C=C(Cl)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL5178356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANUFNSMCYNDJKN-SFHVURJKSA-N |
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
474.9
MW (Da)
4.78
ALogP
7
HBA
1
HBD
99.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Rec1 CHEMBL4483266 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| OCI-Ly10 CHEMBL4483285 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| DOHH-2 CHEMBL2366181 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.26 | 5.26 | 5460.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.8 | 4.8 | 15930.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 6.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.5 | nM | 8.6 | Inhibition of BTK (unknown origin) incubated for 10 mins by caliper mobility shi... | 33740548 |
| Rec1 | IC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human REC1 cells assessed as inhibition of ce... | 33740548 |
| OCI-Ly10 | IC50 | = | 160.0 | nM | 6.8 | Antiproliferative activity against human OCILY10 cells assessed as inhibition of... | 33740548 |
| DOHH-2 | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against human DOHH-2 cells assessed as inhibition of ... | 33740548 |
| Unchecked | IC50 | = | 560.0 | nM | 6.25 | Antiproliferative activity against human MINO cells assessed as inhibition of ce... | 33740548 |
| HEK293 | IC50 | = | 5460.0 | nM | 5.26 | Antiproliferative activity against human HEK293 cells assessed as reduction in c... | 33740548 |
| L02 | IC50 | = | 15930.0 | nM | 4.8 | Antiproliferative activity against human L02 cells assessed as reduction in cell... | 33740548 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33740548 | 10.1016/j.ejmech.2021.113329 | Tyrosine-protein kinase BTK | 1 |
| 33740548 | 10.1016/j.ejmech.2021.113329 | OCI-Ly10 | 1 |
| 33740548 | 10.1016/j.ejmech.2021.113329 | DOHH-2 | 1 |
| 33740548 | 10.1016/j.ejmech.2021.113329 | Rec1 | 1 |
| 33740548 | 10.1016/j.ejmech.2021.113329 | Unchecked | 1 |
| 33740548 | 10.1016/j.ejmech.2021.113329 | L02 | 1 |
| 33740548 | 10.1016/j.ejmech.2021.113329 | HEK293 | 1 |
| 33740548 | 10.1016/j.ejmech.2021.113329 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine