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Compound Detail

CHEMBL5595794

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COc1cc(F)c2c(c1)N1C(=O)CCC1(C(=O)Nc1cncc(Cl)c1)N(C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595794
Phase Preclinical
Structure Type MOL
InChI Key QSKRIPGXQGUZFV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.8
MW (Da)
2.43
ALogP
5
HBA
1
HBD
91.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClFN4O4
MW 418.81
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.06

Activity Summary

EC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.4 8.4 4.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 27.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 4.0 nM 8.4 Antiplasmodial activity against asexual Plasmodium falciparum 3D7 incubated for ... 39134060

Literature References

PubMed DOI Target Context # Activities
39134060 10.1021/acs.jmedchem.4c01241 No relevant target 2
39134060 10.1021/acs.jmedchem.4c01241 ADMET 2
39134060 10.1021/acs.jmedchem.4c01241 Plasmodium falciparum 1
39134060 10.1021/acs.jmedchem.4c01241 HepG2 1

Data from ChEMBL 36 via Core Engine