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Compound Detail

CHEMBL3884203

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COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2ccc(C(F)(F)F)cc2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884203
Phase Preclinical
Structure Type MOL
InChI Key XHZCVKPAXZSLCN-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

504.5
MW (Da)
4.88
ALogP
5
HBA
5
HBD
116.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27F3N6O3
MW 504.51
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.41

Activity Summary

IC50 13 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium berghei
CHEMBL612653
 IC50 7.13 6.06 74.9 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 5.0625 100.0 8
Plasmodium falciparum
CHEMBL364
 IC50 4.99 4.99 10300.0 1
L6
CHEMBL614793
 IC50 4.83 4.83 14900.0 1
Unchecked
CHEMBL612545
 IC50 4.07 4.07 85000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium berghei IC50 = 74.9 nM 7.13 Antimalarial activity against liver stage of firefly luciferase-expressing Plasm... 29220797
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Growth inhibition of human MCF7 cells after 72 hrs by MTT assay 27614409
Plasmodium falciparum IC50 = 10300.0 nM 4.99 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
Plasmodium berghei IC50 = 10300.0 nM 4.99 Antimalarial activity against erythrocyte stage of firefly luciferase-expressing... 29220797
NON-PROTEIN TARGET IC50 = 12000.0 nM 4.92 Growth inhibition of human NCI-H460 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 12000.0 nM 4.92 Growth inhibition of human SW620 cells after 72 hrs by MTT assay 27614409
L6 IC50 = 14900.0 nM 4.83 Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... 29407988
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Growth inhibition of human HeLa cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Growth inhibition of mouse L1210 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Growth inhibition of human CEM cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 19000.0 nM 4.72 Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 24000.0 nM 4.62 Growth inhibition of human Molt4/C8 cells after 72 hrs by MTT assay 27614409
Unchecked IC50 = 85000.0 nM 4.07 Inhibition of soybean LOX assessed as reduction in conversion of sodium linoleat... 27614409

Literature References

PubMed DOI Target Context # Activities
27614409 10.1016/j.ejmech.2016.08.021 NON-PROTEIN TARGET 8
27614409 10.1016/j.ejmech.2016.08.021 No relevant target 3
29220797 10.1016/j.ejmech.2017.11.083 Plasmodium berghei 3
27614409 10.1016/j.ejmech.2016.08.021 Unchecked 2
29407988 10.1016/j.ejmech.2018.01.062 Plasmodium falciparum 1
29407988 10.1016/j.ejmech.2018.01.062 L6 1
29407988 10.1016/j.ejmech.2018.01.062 Unchecked 1
29220797 10.1016/j.ejmech.2017.11.083 Mycobacterium tuberculosis 1
29220797 10.1016/j.ejmech.2017.11.083 Mycobacterium avium complex sp. 1
29220797 10.1016/j.ejmech.2017.11.083 Mycobacterium avium 1
29220797 10.1016/j.ejmech.2017.11.083 L6 1

Data from ChEMBL 36 via Core Engine