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Compound Detail

CHEMBL4472209

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CCN(CC)CCCOc1cc2nccc(Oc3c(F)cc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3F)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472209
Phase Preclinical
Structure Type MOL
InChI Key YVFZNSDGCRWKSK-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

687.7
MW (Da)
7.01
ALogP
8
HBA
2
HBD
105.3
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 C33H33F4N5O5S
MW 687.72
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -1.00

Activity Summary

IC50 12 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.04 6.945 91.0 2
BaF3
CHEMBL614524
 IC50 7.03 6.845 94.0 2
HCT-116
CHEMBL394
 IC50 6.36 6.36 440.0 1
A549
CHEMBL392
 IC50 6.35 6.35 450.0 1
A549/CDDP
CHEMBL4483225
 IC50 6.27 6.27 540.0 1
FHC
CHEMBL614654
 IC50 6.27 5.845 540.0 2
MCF7
CHEMBL387
 IC50 5.8 5.8 1600.0 1
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3400.0 1
MDA-MB-231
CHEMBL400
 IC50 5.42 5.42 3790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 91.0 nM 7.04 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30503936
BaF3 IC50 = 94.0 nM 7.03 Antiprolifertive activity against mouse BaF3 cells expressing TPR-MET assessed a... 35763868
HT-29 IC50 = 140.0 nM 6.85 Cytotoxicity against human HT-29 cells assessed as cell growth inhibition by MTT... 35763868
BaF3 IC50 = 220.0 nM 6.66 Antiprolifertive activity against mouse BaF3 cells expressing TPR-RON assessed a... 35763868
HCT-116 IC50 = 440.0 nM 6.36 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition by M... 35763868
A549 IC50 = 450.0 nM 6.35 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30503936
A549/CDDP IC50 = 540.0 nM 6.27 Antiproliferative activity against human A549/CDDP cells after 72 hrs by MTT ass... 30503936
FHC IC50 = 540.0 nM 6.27 Cytotoxicity against human FHC cells after 72 hrs by MTT assay 30503936
MCF7 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30503936
Unchecked IC50 = 3400.0 nM 5.47 Antiproliferative activity against human MCF7/DX cells after 72 hrs by MTT assay 30503936
MDA-MB-231 IC50 = 3790.0 nM 5.42 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 30503936
FHC IC50 = 3800.0 nM 5.42 Cytotoxicity against human FHC cells assessed as cell growth inhibition by MTT a... 35763868

Literature References

PubMed DOI Target Context # Activities
30503936 10.1016/j.ejmech.2018.11.057 Unchecked 2
35763868 10.1016/j.ejmech.2022.114561 BaF3 2
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
30503936 10.1016/j.ejmech.2018.11.057 A549/CDDP 1
30503936 10.1016/j.ejmech.2018.11.057 MCF7 1
30503936 10.1016/j.ejmech.2018.11.057 FHC 1
35763868 10.1016/j.ejmech.2022.114561 FHC 1
35763868 10.1016/j.ejmech.2022.114561 HT-29 1
35763868 10.1016/j.ejmech.2022.114561 HCT-116 1

Data from ChEMBL 36 via Core Engine