Compound Detail
CHEMBL2012933
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O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccccc2C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)C/C1=C\c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2012933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFRDSXOKYYDWNV-NISPWTRESA-N |
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
680.8
MW (Da)
8.07
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| HCC 2998 CHEMBL613855 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| HL-60(TB) CHEMBL4296429 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| KM12 CHEMBL614709 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human HCT116 cells | 22409967 |
| RPMI-8226 | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human RPMI8226 cells | 22409967 |
| HT-29 | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against human HT-29 cells | 22409967 |
| HCC 2998 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human HCC2998 cells | 22409967 |
| COLO 205 | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human COLO205 cells | 22409967 |
| KM12 | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human KM12 cells | 22409967 |
| HL-60(TB) | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human HL-60(TB) cells | 22409967 |
| K562 | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human K562 cells | 22409967 |
| SW-620 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human SW620 cells | 22409967 |
| HCT-15 | IC50 | = | 350.0 | nM | 6.46 | Cytotoxicity against human HCT15 cells | 22409967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22409967 | 10.1016/j.ejmech.2012.02.042 | HSC-2 | 3 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | HSC-3 | 3 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | HSC-4 | 3 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | ADMET | 3 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | ATP-dependent translocase ABCB1 | 2 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | HL-60 | 2 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | HCC 2998 | 1 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | RPMI-8226 | 1 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | K562 | 1 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | HL-60(TB) | 1 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | SW-620 | 1 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | KM12 | 1 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | HT-29 | 1 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | HCT-15 | 1 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | HCT-116 | 1 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | NON-PROTEIN TARGET | 1 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | COLO 205 | 1 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | L1210 | 1 |
| 22409967 | 10.1016/j.ejmech.2012.02.042 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine