Compound Detail
CHEMBL203996
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Basic Information
| ChEMBL ID | CHEMBL203996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLTDHYZPTNFBOK-UHFFFAOYSA-N |
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
444.3
MW (Da)
3.93
ALogP
6
HBA
3
HBD
110.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Panc203 CHEMBL612584 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
| LAPC4 CHEMBL613292 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Panc430 CHEMBL614673 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Hs 766 CHEMBL612597 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Panc1005 CHEMBL612583 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Panc203 | IC50 | = | 85.0 | nM | 7.07 | Cytotoxicity against human Panc203 cell line by MTT assay | 16570932 |
| PANC-1 | IC50 | = | 90.0 | nM | 7.05 | Cytotoxicity against human Panc1 cell line by MTT assay | 16570932 |
| MIA PaCa-2 | IC50 | = | 95.0 | nM | 7.02 | Cytotoxicity against human Miapaca2 cell line by MTT assay | 16570932 |
| LAPC4 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human LAPC4 cell line by MTT assay | 16570932 |
| Panc430 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human Panc430 cell line by MTT assay | 16570932 |
| ASPC1 | IC50 | = | 450.0 | nM | 6.35 | Cytotoxicity against human ASPC1 cell line by MTT assay | 16570932 |
| CWR22R | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human CWR22R cell line by MTT assay | 16570932 |
| LNCaP | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human LnCaP cell line by MTT assay | 16570932 |
| Hs 766 | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human HS766 cell line by MTT assay | 16570932 |
| Panc1005 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human Panc1005 cell line by MTT assay | 16570932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16570932 | 10.1021/jm051261s | Tubulin | 2 |
| 16570932 | 10.1021/jm051261s | ASPC1 | 1 |
| 16570932 | 10.1021/jm051261s | PANC-1 | 1 |
| 16570932 | 10.1021/jm051261s | Panc203 | 1 |
| 16570932 | 10.1021/jm051261s | Panc430 | 1 |
| 16570932 | 10.1021/jm051261s | Panc1005 | 1 |
| 16570932 | 10.1021/jm051261s | MIA PaCa-2 | 1 |
| 16570932 | 10.1021/jm051261s | Hs 766 | 1 |
| 16570932 | 10.1021/jm051261s | CWR22R | 1 |
| 16570932 | 10.1021/jm051261s | LNCaP | 1 |
| 16570932 | 10.1021/jm051261s | LAPC4 | 1 |
Data from ChEMBL 36 via Core Engine