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Compound Detail

CHEMBL2058036

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Clc1ccc2c(Nc3ccc4oc(NCCN5CCCC5)nc4c3)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058036
Phase Preclinical
Structure Type MOL
InChI Key YTYZJCXEZBGVPD-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

407.9
MW (Da)
5.28
ALogP
6
HBA
2
HBD
66.2
PSA (Ų)
0.45
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 C22H22ClN5O
MW 407.91
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.71

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.1 7.868 8.0 5
CHO
CHEMBL613853
 IC50 5.31 5.31 4903.0 1
L6
CHEMBL614793
 IC50 5.06 5.06 8703.0 1
No relevant target
CHEMBL2362975
 IC50 4.04 4.04 91500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8.0 nM 8.1 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum W2 i... 22749280
Plasmodium falciparum IC50 = 8.0 nM 8.1 Antiplasmodial activity against Plasmodium falciparum W2 infected in human eryth... 26264839
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... 26264839
Plasmodium falciparum IC50 = 22.0 nM 7.66 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 a... 22749280
Plasmodium falciparum IC50 = 22.0 nM 7.66 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 inf... 26264839
CHO IC50 = 4903.0 nM 5.31 Cytotoxicity against CHO cells by MTT assay 26264839
L6 IC50 = 8703.0 nM 5.06 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 22749280
No relevant target IC50 = 91500.0 nM 4.04 Inhibition of beta haematin formation after 5 to 6 hrs by pyridine-ferrichrome m... 26264839

Literature References

PubMed DOI Target Context # Activities
26264839 10.1016/j.bmc.2015.07.051 Plasmodium berghei 8
26264839 10.1016/j.bmc.2015.07.051 Plasmodium falciparum 5
22749280 10.1016/j.bmcl.2012.06.010 Plasmodium falciparum 3
26264839 10.1016/j.bmc.2015.07.051 No relevant target 2
22749280 10.1016/j.bmcl.2012.06.010 L6 1
22749280 10.1016/j.bmcl.2012.06.010 ADMET 1
26264839 10.1016/j.bmc.2015.07.051 CHO 1
26264839 10.1016/j.bmc.2015.07.051 Unchecked 1
26264839 10.1016/j.bmc.2015.07.051 Liver microsome 1
26264839 10.1016/j.bmc.2015.07.051 ADMET 1
26264839 10.1016/j.bmc.2015.07.051 Mus musculus 1

Data from ChEMBL 36 via Core Engine