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Compound Detail

CHEMBL235241

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NCCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235241
Phase Preclinical
Structure Type MOL
InChI Key YXPOTYIIRALLPH-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

235.7
MW (Da)
2.65
ALogP
3
HBA
2
HBD
50.9
PSA (Ų)
0.80
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 C12H14ClN3
MW 235.72
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.17

Activity Summary

IC50 4 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.62 6.26 240.3 2
HeLa
CHEMBL399
 IC50 5.01 5.01 9830.0 1
Fermitin family homolog 2
CHEMBL5465266
 IC50 3.25 3.25 565000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 240.3 nM 6.62 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 21489789
Plasmodium falciparum IC50 = 1251.7 nM 5.9 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 21489789
HeLa IC50 = 9830.0 nM 5.01 Cytotoxicity against human HeLa cells after 7 days by MTT assay 21489789
Fermitin family homolog 2 IC50 = 565000.0 nM 3.25 Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli B... 38039505

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
30523084 10.1126/science.aat9446 Plasmodium berghei 4
21489789 10.1016/j.bmcl.2011.03.090 Plasmodium falciparum 3
38039505 10.1021/acs.jmedchem.3c00877 Fermitin family homolog 2 2
38039505 10.1021/acs.jmedchem.3c00877 Fermitin family homolog 1 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
21489789 10.1016/j.bmcl.2011.03.090 ADMET 2
- 10.1007/s00044-007-9068-x Plasmodium falciparum 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
28215783 10.1016/j.bmc.2017.02.009 Cruzipain 1
28215783 10.1016/j.bmc.2017.02.009 Unchecked 1
28215783 10.1016/j.bmc.2017.02.009 Trypanosoma cruzi 1
21489789 10.1016/j.bmcl.2011.03.090 HeLa 1
20485427 10.1038/nature09107 Unchecked 1
30282318 10.1016/j.ejmech.2018.08.079 Trypanosoma cruzi 1
20485427 10.1038/nature09107 HepG2 1
19188070 10.1016/j.bmc.2009.01.013 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine