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Compound Detail

CHEMBL269513

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CC(C)C1=C[C@H]2OC3(CCC(NCCNc4ccnc5cc(Cl)ccc45)CC3)OO[C@@]2(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269513
Phase Preclinical
Structure Type MOL
InChI Key KPFQJGXLWZZQBV-DWXBKDDSSA-N
Parent Compound CHEMBL427452
Active Moiety CHEMBL427452
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

486.1
MW (Da)
6.01
ALogP
6
HBA
2
HBD
64.6
PSA (Ų)
0.30
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 C33H44ClN3O10
MW 678.18
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.48

Activity Summary

IC50 12 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.4 7.84 4.0 11
ADMET
CHEMBL612558
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum F32 17242150
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum -
Plasmodium falciparum IC50 = 5.0 nM 8.3 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 17242150
Plasmodium falciparum IC50 = 5.0 nM 8.3 Antimalarial activity against chloroquine-resistant Plasmodium falciparum -
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 20466465
Plasmodium falciparum IC50 = 18.0 nM 7.75 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcM29 17242150
Plasmodium falciparum IC50 = 18.0 nM 7.75 Growth inhibition after 6 hrs in chloroquine-resistant Plasmodium falciparum FcB... 17242150
Plasmodium falciparum IC50 = 23.0 nM 7.64 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum Nigeri... 17242150
Plasmodium falciparum IC50 = 28.0 nM 7.55 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 ase... 17242150
Plasmodium falciparum IC50 = 67.0 nM 7.17 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 gam... 17242150
Plasmodium falciparum IC50 = 69.0 nM 7.16 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 gam... 17242150
ADMET IC50 = 3000.0 nM 5.52 Cytotoxicity against human HCT cells assessed as [3H]thymidine incorporation 17242150

Literature References

PubMed DOI Target Context # Activities
17242150 10.1128/aac.00967-06 Plasmodium vinckei petteri 36
17242150 10.1128/aac.00967-06 Plasmodium falciparum 8
17242150 10.1128/aac.00967-06 Plasmodium yoelii nigeriensis 8
17242150 10.1128/aac.00967-06 Unchecked 2
- 10.1039/C2MD00277A Plasmodium falciparum 2
- 10.1039/C2MD00277A NON-PROTEIN TARGET 2
17242150 10.1128/aac.00967-06 ADMET 1
17242150 10.1128/aac.00967-06 Mus musculus 1
20466465 10.1016/j.ejmech.2010.04.011 NON-PROTEIN TARGET 1
20466465 10.1016/j.ejmech.2010.04.011 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine