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Compound Detail

CHEMBL5416425

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CN1C(=O)c2ccc(Cl)cc2N2C(=O)CCC12C(=O)Nc1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416425
Phase Preclinical
Structure Type MOL
InChI Key LTDASMUPKLVMNF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

387.8
MW (Da)
3.03
ALogP
3
HBA
1
HBD
69.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15ClFN3O3
MW 387.80
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.16

Activity Summary

EC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.77 7.77 17.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 90.0 mL.min-1.g-1 Mus musculus
CL 76.0 mL.min-1.g-1 Homo sapiens
CL 347.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 17.0 nM 7.77 Antimalarial activity against asexual blood-stage Plasmodium falciparum 3D7 asse... 36812492
Plasmodium falciparum EC50 = 17.0 nM 7.77 Antiplasmodial activity against asexual Plasmodium falciparum 3D7 incubated for ... 39134060

Literature References

PubMed DOI Target Context # Activities
36812492 10.1021/acs.jmedchem.2c02092 ADMET 4
36812492 10.1021/acs.jmedchem.2c02092 No relevant target 4
36812492 10.1021/acs.jmedchem.2c02092 Plasmodium falciparum 1
36812492 10.1021/acs.jmedchem.2c02092 HepG2 1
39134060 10.1021/acs.jmedchem.4c01241 Plasmodium falciparum 1
39134060 10.1021/acs.jmedchem.4c01241 HepG2 1
39134060 10.1021/acs.jmedchem.4c01241 No relevant target 1

Data from ChEMBL 36 via Core Engine