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Compound Detail

CHEMBL3883226

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

Basic Information

ChEMBL ID CHEMBL3883226
Phase Preclinical
Structure Type MOL
InChI Key IYXIMQCIGZGBHW-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
5.66
ALogP
4
HBA
3
HBD
75.3
PSA (Ų)
0.39
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 C23H25F3N4O2
MW 446.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.45

Activity Summary

IC50 8 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.48 4.8625 3300.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Growth inhibition of human MCF7 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 9200.0 nM 5.04 Growth inhibition of mouse L1210 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 14000.0 nM 4.85 Growth inhibition of human HeLa cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 17000.0 nM 4.77 Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 19000.0 nM 4.72 Growth inhibition of human CEM cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 20000.0 nM 4.7 Growth inhibition of human Molt4/C8 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 21000.0 nM 4.68 Growth inhibition of human NCI-H460 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 22000.0 nM 4.66 Growth inhibition of human SW620 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
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