Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5409449

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5ccc(F)cc5F)cc4F)c3cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5409449
Phase Preclinical
Structure Type MOL
InChI Key CTSDMCNSBRVZGJ-UHFFFAOYSA-N
18
Targets
19
Activities
1
Assay Types
2
PK Parameters
19
Publications
0
Known Names

Molecular Properties

728.8
MW (Da)
6.31
ALogP
9
HBA
2
HBD
108.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H36F4N6O5S
MW 728.77
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness -1.15

Activity Summary

IC50 19 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage-stimulating protein receptor
CHEMBL2689
 IC50 8.62 8.62 2.4 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.37 8.37 4.3 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 7.57 7.57 27.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.55 7.55 27.9 1
COLO 205
CHEMBL614561
 IC50 7.46 7.46 35.0 1
BaF3
CHEMBL614524
 IC50 7.24 7.1 57.0 2
HCT-116
CHEMBL394
 IC50 7.01 7.01 98.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.96 6.96 109.6 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.84 6.84 145.3 1
EBC-1
CHEMBL4296411
 IC50 6.82 6.82 150.0 1
SNU-5
CHEMBL614934
 IC50 6.77 6.77 170.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.44 6.44 361.6 1
MKN-45
CHEMBL614354
 IC50 6.42 6.42 380.0 1
HT-29
CHEMBL384
 IC50 6.28 6.28 530.0 1
Unchecked
CHEMBL612545
 IC50 6.11 6.11 780.0 1
NCI-H1993
CHEMBL1075527
 IC50 5.82 5.82 1500.0 1
LoVo
CHEMBL614721
 IC50 5.8 5.8 1600.0 1
FHC
CHEMBL614654
 IC50 5.38 5.38 4200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.7 mL.min-1.kg-1 Homo sapiens
T1/2 2.698 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage-stimulating protein receptor IC50 = 2.39 nM 8.62 Inhibition of RON (unknown origin) by kinome scan assay 35763868
Hepatocyte growth factor receptor IC50 = 4.32 nM 8.37 Inhibition of c-MET (unknown origin) by kinome scan assay 35763868
Tyrosine-protein kinase receptor UFO IC50 = 27.0 nM 7.57 Inhibition of AXL (unknown origin) by kinome scan assay 35763868
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 27.9 nM 7.55 Inhibition of RET (unknown origin) by kinome scan assay 35763868
COLO 205 IC50 = 35.0 nM 7.46 Anticancer activity against human COLO 205 cells assessed as cell growth inhibit... 35763868
BaF3 IC50 = 57.0 nM 7.24 Antiprolifertive activity against mouse BaF3 cells expressing TPR-MET assessed a... 35763868
HCT-116 IC50 = 98.0 nM 7.01 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition by M... 35763868
BaF3 IC50 = 110.0 nM 6.96 Antiprolifertive activity against mouse BaF3 cells expressing TPR-RON assessed a... 35763868
Platelet-derived growth factor receptor beta IC50 = 109.6 nM 6.96 Inhibition of PDGFRbeta (unknown origin) by kinome scan assay 35763868
Tyrosine-protein kinase ABL1 IC50 = 145.3 nM 6.84 Inhibition of ABL (unknown origin) by kinome scan assay 35763868
EBC-1 IC50 = 150.0 nM 6.82 Anticancer activity against human EBC-1 cells assessed as cell growth inhibition... 35763868
SNU-5 IC50 = 170.0 nM 6.77 Anticancer activity against human SNU-5 cells assessed as cell growth inhibition... 35763868
Receptor-type tyrosine-protein kinase FLT3 IC50 = 361.6 nM 6.44 Inhibition of FLT3 (unknown origin) by kinome scan assay 35763868
MKN-45 IC50 = 380.0 nM 6.42 Anticancer activity against human MKN-45 cells assessed as cell growth inhibitio... 35763868
HT-29 IC50 = 530.0 nM 6.28 Cytotoxicity against human HT-29 cells assessed as cell growth inhibition by MTT... 35763868
Unchecked IC50 = 780.0 nM 6.11 Anticancer activity against human TT cells assessed as cell growth inhibition by... 35763868
NCI-H1993 IC50 = 1500.0 nM 5.82 Anticancer activity against human NCI-H1993 cells assessed as cell growth inhibi... 35763868
LoVo IC50 = 1600.0 nM 5.8 Anticancer activity against human LoVo cells assessed as cell growth inhibition ... 35763868
FHC IC50 = 4200.0 nM 5.38 Cytotoxicity against human FHC cells assessed as cell growth inhibition by MTT a... 35763868

Literature References

PubMed DOI Target Context # Activities
35763868 10.1016/j.ejmech.2022.114561 ADMET 3
35763868 10.1016/j.ejmech.2022.114561 Hepatocyte growth factor receptor 2
35763868 10.1016/j.ejmech.2022.114561 BaF3 2
35763868 10.1016/j.ejmech.2022.114561 Unchecked 2
35763868 10.1016/j.ejmech.2022.114561 Platelet-derived growth factor receptor beta 2
35763868 10.1016/j.ejmech.2022.114561 Receptor-type tyrosine-protein kinase FLT3 2
35763868 10.1016/j.ejmech.2022.114561 Proto-oncogene tyrosine-protein kinase receptor Ret 2
35763868 10.1016/j.ejmech.2022.114561 Tyrosine-protein kinase ABL1 2
35763868 10.1016/j.ejmech.2022.114561 Tyrosine-protein kinase receptor UFO 2
35763868 10.1016/j.ejmech.2022.114561 Macrophage-stimulating protein receptor 1
35763868 10.1016/j.ejmech.2022.114561 MKN-45 1
35763868 10.1016/j.ejmech.2022.114561 SNU-5 1
35763868 10.1016/j.ejmech.2022.114561 LoVo 1
35763868 10.1016/j.ejmech.2022.114561 COLO 205 1
35763868 10.1016/j.ejmech.2022.114561 NCI-H1993 1
35763868 10.1016/j.ejmech.2022.114561 EBC-1 1
35763868 10.1016/j.ejmech.2022.114561 HCT-116 1
35763868 10.1016/j.ejmech.2022.114561 HT-29 1
35763868 10.1016/j.ejmech.2022.114561 FHC 1

Data from ChEMBL 36 via Core Engine