Compound Detail
CHEMBL3238335
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Basic Information
| ChEMBL ID | CHEMBL3238335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJKGROWCHWZNNX-UTLPMFLDSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
5.51
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.38
EC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
| WRL68 CHEMBL612587 | IC50 | 4.38 | 4.38 | 41700.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.07 | 4.07 | 85600.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 4.01 | 4.01 | 96700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | EC50 | = | 800.0 | nM | 6.1 | Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inh... | 24611893 |
| WRL68 | IC50 | = | 41700.0 | nM | 4.38 | Cytotoxicity against human WRL68 cells preincubated for 4 hrs followed by incuba... | 29605808 |
| A549 | IC50 | = | 85600.0 | nM | 4.07 | Cytotoxicity against human A549 cells preincubated for 4 hrs followed by incubat... | 29605808 |
| A-431 | IC50 | = | 96700.0 | nM | 4.01 | Cytotoxicity against human A431 cells preincubated for 4 hrs followed by incubat... | 29605808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24611893 | 10.1021/jm401879z | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 28242551 | 10.1016/j.ejmech.2017.02.007 | Unchecked | 1 |
| 28242551 | 10.1016/j.ejmech.2017.02.007 | No relevant target | 1 |
| 29605808 | 10.1016/j.ejmech.2018.03.063 | DLD-1 | 1 |
| 29605808 | 10.1016/j.ejmech.2018.03.063 | MCF7 | 1 |
| 29605808 | 10.1016/j.ejmech.2018.03.063 | WRL68 | 1 |
| 29605808 | 10.1016/j.ejmech.2018.03.063 | A-431 | 1 |
| 29605808 | 10.1016/j.ejmech.2018.03.063 | A549 | 1 |
Data from ChEMBL 36 via Core Engine