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Compound Detail

CHEMBL144037

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CCN(CC)CCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL144037
Phase Preclinical
Structure Type MOL
InChI Key NCPLTAGJJVCHOW-UHFFFAOYSA-N
1
Targets
12
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

291.8
MW (Da)
4.03
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22ClN3
MW 291.83
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.67

Activity Summary

IC50 10 meas. best 8.3
EC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.7 8.17 2.0 2
Plasmodium falciparum
CHEMBL364
 IC50 8.3 7.95 5.0 10

Pharmacokinetic Data

Parameter Value Units Species
F 70.0 % Rattus norvegicus
F 24.0 % Macaca fascicularis
T1/2 343.2 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 2.0 nM 8.7 Effective concentration for Plasmodium falciparum 3D7 15686903
Plasmodium falciparum IC50 = 5.0 nM 8.3 In vitro antiplasmodial activity against chloroquine-sensitive Plasmodium falcip... 9836608
Plasmodium falciparum IC50 = 5.0 nM 8.3 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum Haiti ... 18512900
Plasmodium falciparum IC50 = 6.0 nM 8.22 In vitro antiplasmodial activity against chloroquine-resistant Plasmodium falcip... 9836608
Plasmodium falciparum IC50 = 6.0 nM 8.22 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum HB3 af... 18512900
Plasmodium falciparum IC50 = 6.0 nM 8.22 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Indoch... 18512900
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum GCO3 a... 18512900
Plasmodium falciparum IC50 = 18.0 nM 7.75 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 b... 18512900
Plasmodium falciparum EC50 = 23.0 nM 7.64 Effective concentration for Plasmodium falciparum W2 15686903
Plasmodium falciparum IC50 = 26.0 nM 7.58 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 af... 18512900
Plasmodium falciparum IC50 = 29.0 nM 7.54 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FCB af... 18512900
Plasmodium falciparum IC50 = 60.0 nM 7.22 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 by ... 18512900

Literature References

PubMed DOI Target Context # Activities
18512900 10.1021/jm701478a Plasmodium falciparum 12
37236020 10.1016/j.bmc.2023.117339 ADMET 4
9836608 10.1021/jm980146x Plasmodium falciparum 2
15686903 10.1016/j.bmcl.2004.12.037 Plasmodium falciparum 2
20561720 10.1016/j.ejmech.2010.05.046 MDA-MB-231 1
20561720 10.1016/j.ejmech.2010.05.046 MCF7 1
20561720 10.1016/j.ejmech.2010.05.046 ADMET 1

Data from ChEMBL 36 via Core Engine