Compound Detail
CHEMBL4763663
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
Basic Information
| ChEMBL ID | CHEMBL4763663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPEBAAUPCCEJDT-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
278.3
MW (Da)
3.91
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.62 | 6.39 | 240.0 | 2 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 5.92 | 5.67 | 1200.0 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 4.56 | 4.56 | 27300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | IC50 | = | 93.0 | nM | 7.03 | Inhibition of CDK7/CycH/MAT1 (unknown origin) | 38564299 |
| Cytochrome P450 1A1 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of human CYP1A1 expressed in human HEK293 cells using 7-ethoxyresoruf... | 30448188 |
| Cytochrome P450 1A1 | IC50 | = | 690.0 | nM | 6.16 | Inhibition of human CYP1A1 expressed in sacchrosomes using 7-ethoxyresorufin as ... | 30448188 |
| CDK9/cyclin T1 | IC50 | = | 930.0 | nM | 6.03 | Inhibition of CDK9/cyclin T1 (unknown origin) | 38564299 |
| Cytochrome P450 1B1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human CYP1B1 expressed in human HEK293 cells using 7-ethoxyresoruf... | 30448188 |
| Cytochrome P450 1B1 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of human CYP1B1 expressed in sacchrosomes using 7-ethoxyresorufin as ... | 30448188 |
| RAW264.7 | IC50 | = | 27300.0 | nM | 4.56 | Antiinflammatory activity in mouse RAW264.7 assessed as inhibition of LPS-induce... | 35352937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35352937 | 10.1021/acs.jnatprod.2c00021 | RAW264.7 | 3 |
| 30448188 | 10.1016/j.bmc.2018.11.013 | Cytochrome P450 1B1 | 2 |
| 30448188 | 10.1016/j.bmc.2018.11.013 | Cytochrome P450 1A1 | 2 |
| 38564299 | 10.1021/acs.jmedchem.4c00312 | CDK9/cyclin T1 | 1 |
| 38564299 | 10.1021/acs.jmedchem.4c00312 | CDK7/Cyclin H/MNAT1 | 1 |
| 38564299 | 10.1021/acs.jmedchem.4c00312 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine