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Compound Detail

CHEMBL3885179

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COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3885179
Phase Preclinical
Structure Type MOL
InChI Key NDVUHZLJXNLUCJ-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
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 -1.49

Activity Summary

IC50 10 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.72 5.2075 190.0 8
Plasmodium falciparum
CHEMBL364
 IC50 4.93 4.93 11800.0 1
L6
CHEMBL614793
 IC50 4.49 4.49 32100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 190.0 nM 6.72 Growth inhibition of human MCF7 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Growth inhibition of mouse L1210 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 4900.0 nM 5.31 Growth inhibition of human HeLa cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 5600.0 nM 5.25 Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 6900.0 nM 5.16 Growth inhibition of human CEM cells after 72 hrs by MTT assay 27614409
Plasmodium falciparum IC50 = 11800.0 nM 4.93 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
NON-PROTEIN TARGET IC50 = 20000.0 nM 4.7 Growth inhibition of human NCI-H460 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 21000.0 nM 4.68 Growth inhibition of human SW620 cells after 72 hrs by MTT assay 27614409
L6 IC50 = 32100.0 nM 4.49 Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... 29407988
NON-PROTEIN TARGET IC50 = 36000.0 nM 4.44 Growth inhibition of human Molt4/C8 cells after 72 hrs by MTT assay 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
27614409 10.1016/j.ejmech.2016.08.021 Unchecked 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 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