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Compound Detail

CHEMBL3221874

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CC1(C)COC2(CCC(NC3CCC(Nc4ccnc5cc(Cl)ccc45)CC3)CC2)OO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3221874
Phase Preclinical
Structure Type MOL
InChI Key TZTRMWSUUKFQAY-UHFFFAOYSA-N
1
Targets
20
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

460.0
MW (Da)
5.60
ALogP
6
HBA
2
HBD
64.6
PSA (Ų)
0.58
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34ClN3O3
MW 460.02
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.27

Activity Summary

IC50 20 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.15 7.976 7.0 20

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum -
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antimalarial activity against Plasmodium falciparum D6 assessed as inhibition of... 25913864
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6(CQS... 31911292
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum F32(CQ... 31911292
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcM29(... 31911292
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcR3(C... 31911292
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2(CQR... 31911292
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Palo A... 31911292
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antimalarial activity against chloroquine sensitive Plasmodium falciparum D6 ass... 35461019
Plasmodium falciparum IC50 = 7.0 nM 8.15 Antimalarial activity against chloroquine-resistant Plasmodium falciparum -
Plasmodium falciparum IC50 = 10.0 nM 8.0 Antimalarial activity against highly chloroquine resistant Plasmodium falciparum... 35461019
Plasmodium falciparum IC50 = 12.0 nM 7.92 Antimalarial activity against chloroquine resistant Plasmodium falciparum FcR3 a... 35461019
Plasmodium falciparum IC50 = 13.0 nM 7.89 Antimalarial activity against Plasmodium falciparum F32 25913864
Plasmodium falciparum IC50 = 13.0 nM 7.89 Antimalarial activity against chloroquine sensitive Plasmodium falciparum F32 as... 35461019
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antimalarial activity against Plasmodium falciparum W2 assessed as inhibition of... 25913864
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antimalarial activity against chloroquine resistant Plasmodium falciparum Palo A... 35461019
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antimalarial activity against highly chloroquine resistant Plasmodium falciparum... 35461019
Plasmodium falciparum IC50 = 24.0 nM 7.62 Antimalarial activity against Plasmodium falciparum FcB1 25913864
Plasmodium falciparum IC50 = 24.0 nM 7.62 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1(C... 31911292
Plasmodium falciparum IC50 = 24.0 nM 7.62 Antimalarial activity against chloroquine resistant Plasmodium falciparum FcB1 a... 35461019

Literature References

PubMed DOI Target Context # Activities
31911292 10.1016/j.ejmech.2019.111983 Plasmodium falciparum 7
35461019 10.1016/j.ejmech.2022.114361 Plasmodium falciparum 7
25913864 10.1016/j.bmc.2015.04.017 Plasmodium falciparum 5
- 10.1039/C2MD00277A Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine