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Compound Detail

CHEMBL4460407

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CCN1CCN(CCCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5c(F)cccc5F)cc4F)c3cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460407
Phase Preclinical
Structure Type MOL
InChI Key AGCCBIISPCTUOY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

742.8
MW (Da)
6.70
ALogP
9
HBA
2
HBD
108.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H38F4N6O5S
MW 742.80
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness -1.02

Activity Summary

IC50 2 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.08 6.08 830.0 1
A549
CHEMBL392
 IC50 5.86 5.86 1390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 830.0 nM 6.08 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30503936
A549 IC50 = 1390.0 nM 5.86 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30503936

Literature References

PubMed DOI Target Context # Activities
30503936 10.1016/j.ejmech.2018.11.057 Hepatocyte growth factor receptor 1
30503936 10.1016/j.ejmech.2018.11.057 A549 1
30503936 10.1016/j.ejmech.2018.11.057 HT-29 1
30503936 10.1016/j.ejmech.2018.11.057 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine