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Compound Detail

CHEMBL2058015

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Cn1c2nc3ccccc3c-2c(NCCCN)c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058015
Phase Preclinical
Structure Type MOL
InChI Key DMFBBXCFJJKSRJ-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

338.8
MW (Da)
4.25
ALogP
4
HBA
2
HBD
55.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClN4
MW 338.84
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.78

Activity Summary

IC50 8 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.93 7.93 11.8 2
MV4-11
CHEMBL613835
 IC50 7.17 7.17 68.0 1
HCT-116
CHEMBL394
 IC50 6.71 6.71 195.0 1
L6
CHEMBL614793
 IC50 6.57 6.57 268.6 2
BALB/3T3
CHEMBL613876
 IC50 6.4 6.4 401.0 1
A549
CHEMBL392
 IC50 6.12 6.12 761.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 11.8 nM 7.93 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... 23360309
Plasmodium falciparum IC50 = 11.8 nM 7.93 Antimalarial activity against erythrocytic Plasmodium falciparum NF54 assessed a... 34710743
MV4-11 IC50 = 68.0 nM 7.17 Antiproliferative activity against human MV4-11 cells after 72 hrs by MTT assay 22748378
HCT-116 IC50 = 195.0 nM 6.71 Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay 22748378
L6 IC50 = 268.6 nM 6.57 Toxicity against rat L6 cells after 72 hrs by Alamar blue assay 23360309
L6 IC50 = 270.0 nM 6.57 Cytotoxicity against rat L6 cells assessed as cell growth inhibition incubated f... 34710743
BALB/3T3 IC50 = 401.0 nM 6.4 Antiproliferative activity against mouse BALB/3T3 cells after 72 hrs by SRB assa... 22748378
A549 IC50 = 761.0 nM 6.12 Antiproliferative activity against human A549 cells after 72 hrs by SRB assay 22748378

Literature References

PubMed DOI Target Context # Activities
22748378 10.1016/j.bmc.2012.05.054 A549 2
22748378 10.1016/j.bmc.2012.05.054 BALB/3T3 2
23360309 10.1021/jm300887b Plasmodium falciparum 2
22748378 10.1016/j.bmc.2012.05.054 MV4-11 1
22748378 10.1016/j.bmc.2012.05.054 HCT-116 1
23360309 10.1021/jm300887b Unchecked 1
23360309 10.1021/jm300887b L6 1
34710743 10.1016/j.ejmech.2021.113938 Plasmodium falciparum 1
34710743 10.1016/j.ejmech.2021.113938 ADMET 1
34710743 10.1016/j.ejmech.2021.113938 L6 1

Data from ChEMBL 36 via Core Engine