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Compound Detail

CHEMBL5268219

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COc1cc2c(Oc3ccc(N/C=C(\C#N)C(=O)Nc4ccc(C)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5268219
Phase Preclinical
Structure Type MOL
InChI Key IFDUZHJYRUJQEZ-WJTDDFOZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

624.7
MW (Da)
5.96
ALogP
9
HBA
2
HBD
112.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H37FN6O4
MW 624.72
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.40

Activity Summary

IC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.4 7.4 40.0 1
MKN-45
CHEMBL614354
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 40.0 nM 7.4 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 29157685
MKN-45 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MKN-45 cells assessed as reduction in c... 29157685

Literature References

PubMed DOI Target Context # Activities
29157685 10.1016/j.ejmech.2017.08.044 MKN-45 1
29157685 10.1016/j.ejmech.2017.08.044 HT-29 1

Data from ChEMBL 36 via Core Engine