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Compound Detail

CHEMBL3884036

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COc1cc(NC(C)CCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884036
Phase Preclinical
Structure Type MOL
InChI Key KHBOLQYSWZJVBE-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
6.68
ALogP
4
HBA
3
HBD
75.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24F6N4O2
MW 514.47
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.21

Activity Summary

IC50 10 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.8 5.3625 1600.0 8
Plasmodium falciparum
CHEMBL364
 IC50 4.92 4.92 11900.0 1
L6
CHEMBL614793
 IC50 4.83 4.83 14900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Growth inhibition of human MCF7 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 3100.0 nM 5.51 Growth inhibition of human HeLa cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 3500.0 nM 5.46 Growth inhibition of mouse L1210 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 3900.0 nM 5.41 Growth inhibition of human SW620 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 4100.0 nM 5.39 Growth inhibition of human CEM cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 4700.0 nM 5.33 Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 8300.0 nM 5.08 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 Molt4/C8 cells after 72 hrs by MTT assay 27614409
Plasmodium falciparum IC50 = 11900.0 nM 4.92 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
L6 IC50 = 14900.0 nM 4.83 Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... 29407988

Literature References

PubMed DOI Target Context # Activities
27614409 10.1016/j.ejmech.2016.08.021 NON-PROTEIN TARGET 11
27614409 10.1016/j.ejmech.2016.08.021 Staphylococcus aureus 5
27614409 10.1016/j.ejmech.2016.08.021 No relevant target 3
27614409 10.1016/j.ejmech.2016.08.021 Pseudomonas aeruginosa 3
27614409 10.1016/j.ejmech.2016.08.021 Enterococcus faecalis 2
27614409 10.1016/j.ejmech.2016.08.021 Unchecked 1
27614409 10.1016/j.ejmech.2016.08.021 Bacillus pumilus 1
27614409 10.1016/j.ejmech.2016.08.021 Bacillus cereus 1
27614409 10.1016/j.ejmech.2016.08.021 Bacillus spizizenii 1
27614409 10.1016/j.ejmech.2016.08.021 Escherichia coli 1
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 HEK293 1

Data from ChEMBL 36 via Core Engine