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Compound Detail

CHEMBL4303382

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COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4303382
Phase Preclinical
Structure Type MOL
InChI Key CLGWUCNXOBLWFM-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

505.0
MW (Da)
3.83
ALogP
9
HBA
3
HBD
117.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClN6O4S
MW 505.00
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.75

Activity Summary

IC50 11 meas. best 8.89
EC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.89 8.81 1.3 2
Epidermal growth factor receptor
CHEMBL203
 IC50 8.4 7.235 4.0 4
Unchecked
CHEMBL612545
 IC50 7.16 6.06 70.0 5
Plasmodium falciparum
CHEMBL364
 EC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 1.28 nM 8.89 Inhibition of human LRRK2 measured after 60 mins by TR-FRET assay 37201428
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 1.85 nM 8.73 Inhibition of human LRRK2 G2019S mutant measured after 60 mins by TR-FRET assay 37201428
Epidermal growth factor receptor IC50 = 4.0 nM 8.4 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
Epidermal growth factor receptor IC50 = 14.0 nM 7.85 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
Unchecked IC50 = 70.0 nM 7.16 Inhibition of Plasmodium falciparum PKB incubated for 2 hrs by luciferin-reagent... 38116430
Epidermal growth factor receptor IC50 = 160.0 nM 6.8 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
Plasmodium falciparum EC50 = 340.0 nM 6.47 Antimalarial activity against blood stage Plasmodium falciparum 3D7 assessed as ... 38116430
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Plasmodium falciparum NEK3 incubated for 2 hrs by luciferin-reagen... 38116430
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of Plasmodium falciparum PK9 incubated for 2 hrs by luciferin-reagent... 38116430
Epidermal growth factor receptor IC50 = 1300.0 nM 5.89 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of Plasmodium falciparum ARK3 incubated for 2 hrs by luciferin-reagen... 38116430
Unchecked IC50 = 3400.0 nM 5.47 Inhibition of Plasmodium falciparum ARK1 incubated for 2 hrs by luciferin-reagen... 38116430

Literature References

PubMed DOI Target Context # Activities
38116430 10.1021/acsmedchemlett.3c00354 Unchecked 19
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37201428 10.1016/j.ejmech.2023.115475 Leucine-rich repeat serine/threonine-protein kinase 2 2
38116430 10.1021/acsmedchemlett.3c00354 Plasmodium falciparum 2
38116430 10.1021/acsmedchemlett.3c00354 No relevant target 2
38116430 10.1021/acsmedchemlett.3c00354 ADMET 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
38116430 10.1021/acsmedchemlett.3c00354 Glycogen synthase kinase 3 1
38116430 10.1021/acsmedchemlett.3c00354 Cdk-related protein kinase 6 1

Data from ChEMBL 36 via Core Engine