Compound Detail
CHEMBL569338
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COc1ccc(/C=N/NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc(O)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL569338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRHIMPWZTUJTBG-JFLMPSFJSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
4.86
ALogP
5
HBA
3
HBD
99.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.43
EC50 1 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| OVCAR CHEMBL614212 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| UACC-62 CHEMBL614610 | IC50 | 5.42 | 5.42 | 3850.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.01 | 5.01 | 9820.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 4.64 | 4.64 | 22900.0 | 1 |
| 786-0 CHEMBL613102 | IC50 | 4.21 | 4.21 | 61980.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.06 | 4.06 | 87380.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.02 | 4.02 | 95590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| OVCAR | IC50 | = | 370.0 | nM | 6.43 | Antitumor activity against human OVCAR cells by SRB colorimetric assay | 21944971 |
| UACC-62 | IC50 | = | 3850.0 | nM | 5.42 | Antitumor activity against human UACC62 cells by SRB colorimetric assay | 21944971 |
| NCI-H460 | IC50 | = | 9820.0 | nM | 5.01 | Antitumor activity against human NCI-H460 cells by SRB colorimetric assay | 21944971 |
| Human alphaherpesvirus 1 | EC50 | = | 22900.0 | nM | 4.64 | Antiviral activity against HSV1 infected in african green monkey Vero cells by S... | 19647908 |
| 786-0 | IC50 | = | 61980.0 | nM | 4.21 | Antitumor activity against human 786-0 cells by SRB colorimetric assay | 21944971 |
| K562 | IC50 | = | 87380.0 | nM | 4.06 | Antitumor activity against human K562 cells by SRB colorimetric assay | 21944971 |
| HT-29 | IC50 | = | 95590.0 | nM | 4.02 | Antitumor activity against human HT-29 cells by SRB colorimetric assay | 21944971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19647908 | 10.1016/j.ejmech.2009.07.005 | Unchecked | 2 |
| 19647908 | 10.1016/j.ejmech.2009.07.005 | Vero | 1 |
| 19647908 | 10.1016/j.ejmech.2009.07.005 | Enterovirus C | 1 |
| 19647908 | 10.1016/j.ejmech.2009.07.005 | Human alphaherpesvirus 1 | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | UACC-62 | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | HT-29 | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | NON-PROTEIN TARGET | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | OVCAR | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | K562 | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | NCI-H460 | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | MCF7 | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | 786-0 | 1 |
Data from ChEMBL 36 via Core Engine