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Compound Detail

CHEMBL3758628

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CC(CNCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3758628
Phase Preclinical
Structure Type MOL
InChI Key MTOONRLUZXFGQS-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

384.0
MW (Da)
5.49
ALogP
3
HBA
2
HBD
37.0
PSA (Ų)
0.69
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30ClN3
MW 383.97
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.67

Activity Summary

IC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.0 8.84 1.0 3
RAW264.7
CHEMBL612557
 IC50 5.54 5.54 2901.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1833 hr Homo sapiens
T1/2 0.1667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.0 nM 9.0 Antimalarial activity against mutidrug resistant Plasmodium falciparum TM91C235 ... 26640981
Plasmodium falciparum IC50 = 1.0 nM 9.0 Antimalarial activity against chloroquine-susceptible Plasmodium falciparum D6 a... 26640981
Plasmodium falciparum IC50 = 3.0 nM 8.52 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... 26640981
RAW264.7 IC50 = 2901.0 nM 5.54 Cytotoxicity against mouse RAW264.7 cells 26640981

Literature References

PubMed DOI Target Context # Activities
26640981 10.1021/acs.jmedchem.5b01374 Plasmodium falciparum 3
26640981 10.1021/acs.jmedchem.5b01374 Liver microsome 1
26640981 10.1021/acs.jmedchem.5b01374 RAW264.7 1
26640981 10.1021/acs.jmedchem.5b01374 ADMET 1
26640981 10.1021/acs.jmedchem.5b01374 Unchecked 1

Data from ChEMBL 36 via Core Engine