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Compound Detail

CHEMBL97611

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O=C(CN1CCCCC1)Nc1cc(CNCc2ccccc2)cc(Nc2ccnc3cc(Cl)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97611
Phase Preclinical
Structure Type MOL
InChI Key JAKIBYOBSIHNSU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

514.1
MW (Da)
6.35
ALogP
5
HBA
3
HBD
69.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32ClN5O
MW 514.07
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.07 8.07 8.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8.5 nM 8.07 Inhibitory activity against chloroquine-resistant Plasmodium falciparum FcB1R 11495593

Literature References

PubMed DOI Target Context # Activities
11495593 10.1021/jm010842o MRC5 3
11495593 10.1021/jm010842o ADMET 3
11495593 10.1021/jm010842o Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine