Compound Detail
CHEMBL1198335
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Basic Information
| ChEMBL ID | CHEMBL1198335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBWZAFQEOKNGQL-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
3.97
ALogP
6
HBA
2
HBD
68.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.84
EC50 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.64 | 6.64 | 230.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Serine/threonine-protein kinase PAK 4 CHEMBL4482 | IC50 | 4.84 | 4.835 | 14500.0 | 2 |
| Serine/threonine-protein kinase PAK 1 CHEMBL4600 | IC50 | 4.32 | 4.32 | 48400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 112.2 | mL.min-1.g-1 | Homo sapiens |
| CL | 150.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 230.0 | nM | 6.64 | Antimalarial activity against Plasmodium falciparum 3D7 asexual blood stage infe... | 28080063 |
| HepG2 | EC50 | = | 7700.0 | nM | 5.11 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr... | 28080063 |
| Serine/threonine-protein kinase PAK 4 | IC50 | = | 14500.0 | nM | 4.84 | Inhibition of myc-tagged PAK4 (unknown origin) using histone H3 as substrate pre... | 28284095 |
| Serine/threonine-protein kinase PAK 4 | IC50 | = | 14900.0 | nM | 4.83 | Inhibition of PAK4 (unknown origin) using histone H3 as substrate | 29190083 |
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 48400.0 | nM | 4.32 | Inhibition of PAK1 (unknown origin) | 29190083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | Plasmodium falciparum | 1 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | HepG2 | 1 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | Unchecked | 1 |
| 28284095 | 10.1016/j.ejmech.2017.02.063 | Serine/threonine-protein kinase PAK 4 | 1 |
| 29190083 | 10.1021/acs.jmedchem.7b01342 | Serine/threonine-protein kinase PAK 4 | 1 |
| 29190083 | 10.1021/acs.jmedchem.7b01342 | Serine/threonine-protein kinase PAK 1 | 1 |
| 30878832 | 10.1016/j.ejmech.2019.03.004 | Serine/threonine-protein kinase PAK 4 | 1 |
| 30878832 | 10.1016/j.ejmech.2019.03.004 | Serine/threonine-protein kinase PAK 1 | 1 |
Data from ChEMBL 36 via Core Engine