Compound Detail
CHEMBL2377821
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Basic Information
| ChEMBL ID | CHEMBL2377821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIINAKYQKGXDFN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
0.99
ALogP
9
HBA
4
HBD
188.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| U-266 CHEMBL2366315 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| T47D CHEMBL614361 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK2/Cyclin A2 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence... | 23600925 |
| U-266 | IC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against human U266 cells after 72 hrs by resazurin/resorufin-based ... | 23600925 |
| T47D | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human T47D cells after 72 hrs by resazurin/resorufin-based ... | 23600925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23600925 | 10.1021/jm301234k | NON-PROTEIN TARGET | 3 |
| 23600925 | 10.1021/jm301234k | BT-549 | 1 |
| 23600925 | 10.1021/jm301234k | SW872 | 1 |
| 23600925 | 10.1021/jm301234k | MCF7 | 1 |
| 23600925 | 10.1021/jm301234k | HOS-TE85 | 1 |
| 23600925 | 10.1021/jm301234k | U-266 | 1 |
| 23600925 | 10.1021/jm301234k | MDA-MB-231 | 1 |
| 23600925 | 10.1021/jm301234k | SK-UT-1 | 1 |
| 23600925 | 10.1021/jm301234k | T47D | 1 |
| 23600925 | 10.1021/jm301234k | SK-ES1 | 1 |
| 23600925 | 10.1021/jm301234k | SK-BR-3 | 1 |
| 23600925 | 10.1021/jm301234k | A673 | 1 |
| 23600925 | 10.1021/jm301234k | CDK2/Cyclin A2 | 1 |
Data from ChEMBL 36 via Core Engine