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Compound Detail

CHEMBL4246869

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Clc1ccc(-c2ccc(CNCC3CCNCC3)o2)c(-c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4246869
Phase Preclinical
Structure Type MOL
InChI Key BGGHSRZVZYUMIT-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

380.9
MW (Da)
5.36
ALogP
3
HBA
2
HBD
37.2
PSA (Ų)
0.60
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 C23H25ClN2O
MW 380.92
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.55

Activity Summary

IC50 9 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.37 6.2614 43.0 7
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL3762
 IC50 5.48 5.48 3300.0 1
Phosphoethanolamine N-methyltransferase
CHEMBL2052030
 IC50 4.35 4.35 44300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 43.0 nM 7.37 Gametocytocidal activity against Plasmodium falciparum NF54 HGL gametocytes asse... 29571157
Plasmodium falciparum IC50 = 210.0 nM 6.68 Antiplasmodial activity against gametocytes of Plasmodium falciparum NF54 infect... 29571157
Plasmodium falciparum IC50 = 670.0 nM 6.17 Antiplasmodial activity against asexual blood stage Plasmodium falciparum NF54 a... 29571157
Plasmodium falciparum IC50 = 830.0 nM 6.08 Antiplasmodial activity against gametocytes of Plasmodium falciparum NF54 infect... 29571157
Plasmodium falciparum IC50 = 880.0 nM 6.06 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... 29571157
Plasmodium falciparum IC50 = 1400.0 nM 5.85 Gametocytocidal activity against Plasmodium falciparum 3D7 elo1-pfs16-CBG99 late... 29571157
Plasmodium falciparum IC50 = 2400.0 nM 5.62 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... 29571157
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 3300.0 nM 5.48 Inhibition of CaV1.2 channel in rat tail artery myocytes assessed as reduction i... 29571157
Phosphoethanolamine N-methyltransferase IC50 = 44300.0 nM 4.35 Inhibition of plasmodium falciparum phosphoethanolamine N-methyltransferase expr... 29571157

Literature References

PubMed DOI Target Context # Activities
29571157 10.1016/j.ejmech.2018.03.024 ADMET 22
29571157 10.1016/j.ejmech.2018.03.024 Plasmodium falciparum 7
29571157 10.1016/j.ejmech.2018.03.024 Voltage-dependent L-type calcium channel subunit alpha-1C 3
29571157 10.1016/j.ejmech.2018.03.024 Plasmodium berghei 3
29571157 10.1016/j.ejmech.2018.03.024 Phosphoethanolamine N-methyltransferase 2
29571157 10.1016/j.ejmech.2018.03.024 NIH3T3 1

Data from ChEMBL 36 via Core Engine