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Compound Detail

CHEMBL4755125

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O=C(NCCNC1CC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755125
Phase Preclinical
Structure Type MOL
InChI Key JBTCWILIFZCABM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.35
ALogP
5
HBA
2
HBD
66.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29FN4O2
MW 448.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.69

Activity Summary

EC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.7 8.7 2.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 2.0 nM 8.7 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 27631715

Literature References

PubMed DOI Target Context # Activities
27631715 10.1021/acs.jmedchem.6b00723 ADMET 2
27631715 10.1021/acs.jmedchem.6b00723 Plasmodium falciparum 1
27631715 10.1021/acs.jmedchem.6b00723 HepG2 1

Data from ChEMBL 36 via Core Engine