Compound Detail
CHEMBL1739045
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Basic Information
| ChEMBL ID | CHEMBL1739045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBDUDTPBEHEYTA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
5.96
ALogP
7
HBA
4
HBD
109.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.04 | 4.04 | 92000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 5000.0 | nM | 5.3 | Cytostatic activity against human CEM cells assessed as growth inhibition after ... | 25203780 |
| MCF7 | IC50 | = | 6000.0 | nM | 5.22 | Cytostatic activity against human MCF7 cells assessed as growth inhibition after... | 25203780 |
| Plasmodium falciparum | IC50 | = | 6400.0 | nM | 5.19 | Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... | 29407988 |
| L1210 | IC50 | = | 92000.0 | nM | 4.04 | Cytostatic activity against mouse L1210 cells assessed as growth inhibition afte... | 25203780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25203780 | 10.1016/j.ejmech.2014.09.013 | NON-PROTEIN TARGET | 3 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | No relevant target | 3 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | L1210 | 1 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | CCRF-CEM | 1 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | HeLa | 1 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | SW-620 | 1 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | MCF7 | 1 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | Lipoxygenase | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | Plasmodium falciparum | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | L6 | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | Unchecked | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Mycobacterium tuberculosis | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Mycobacterium avium complex sp. | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Mycobacterium avium | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | L6 | 1 |
Data from ChEMBL 36 via Core Engine