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Compound Detail

CHEMBL4462008

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COc1cc2c(Oc3c(F)cc(NC(=O)NN4C(=O)C(C)(C)SC4c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462008
Phase Preclinical
Structure Type MOL
InChI Key HBSOADJFRLWLGU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

713.8
MW (Da)
7.55
ALogP
8
HBA
2
HBD
105.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H35F4N5O5S
MW 713.75
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.86

Activity Summary

IC50 2 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.02 6.02 950.0 1
A549
CHEMBL392
 IC50 5.84 5.84 1450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 950.0 nM 6.02 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30503936
A549 IC50 = 1450.0 nM 5.84 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