Compound Detail
CHEMBL1629985
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Basic Information
| ChEMBL ID | CHEMBL1629985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJTXXPUSSOVJDM-KAVGSWPWSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
277.3
MW (Da)
2.12
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.3 | 5.1967 | 5000.0 | 3 |
| L1210 CHEMBL386 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 800.0 | nM | 6.1 | Cytostatic activity against human HeLa cells | 25577711 |
| CCRF-CEM | IC50 | = | 1700.0 | nM | 5.77 | Cytostatic activity against human CEM cells | 25577711 |
| NON-PROTEIN TARGET | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human KB3-1 cells after 72 hrs by MTT assay | 21035234 |
| NON-PROTEIN TARGET | IC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against human Caov3 cells after 72 hrs by MTT assay | 21035234 |
| NON-PROTEIN TARGET | IC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity against human multi drug resistant subclone KB 8.5 cells after 72 h... | 21035234 |
| L1210 | IC50 | = | 8900.0 | nM | 5.05 | Cytostatic activity against mouse L1210 cells | 25577711 |
| A549 | IC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 21035234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21035234 | 10.1016/j.ejmech.2010.09.058 | NON-PROTEIN TARGET | 3 |
| 25577711 | 10.1016/j.bmc.2014.12.042 | No relevant target | 3 |
| 25577711 | 10.1016/j.bmc.2014.12.042 | ADMET | 2 |
| 21035234 | 10.1016/j.ejmech.2010.09.058 | A549 | 1 |
| 25577711 | 10.1016/j.bmc.2014.12.042 | CCRF-CEM | 1 |
| 25577711 | 10.1016/j.bmc.2014.12.042 | HeLa | 1 |
| 25577711 | 10.1016/j.bmc.2014.12.042 | L1210 | 1 |
| 25577711 | 10.1016/j.bmc.2014.12.042 | WI-38 | 1 |
| 25577711 | 10.1016/j.bmc.2014.12.042 | DNA topoisomerase 2-alpha | 1 |
| 25577711 | 10.1016/j.bmc.2014.12.042 | Tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine