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Compound Detail

CHEMBL3884850

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

Basic Information

ChEMBL ID CHEMBL3884850
Phase Preclinical
Structure Type MOL
InChI Key KOQPBQIVELXZIQ-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.35
ALogP
5
HBA
4
HBD
95.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O3
MW 394.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.99

Activity Summary

IC50 8 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.96 4.5638 11000.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 11000.0 nM 4.96 Growth inhibition of human MCF7 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
NON-PROTEIN TARGET IC50 = 25000.0 nM 4.6 Growth inhibition of mouse L1210 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 25000.0 nM 4.6 Growth inhibition of human NCI-H460 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 27000.0 nM 4.57 Growth inhibition of human SW620 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 32000.0 nM 4.5 Growth inhibition of human CEM cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 46000.0 nM 4.34 Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTT assay 27614409
NON-PROTEIN TARGET IC50 = 48000.0 nM 4.32 Growth inhibition of human HeLa 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 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
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