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Compound Detail

CHEMBL4587222

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CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5c(F)cccc5F)cc4F)c3cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4587222
Phase Preclinical
Structure Type MOL
InChI Key GZVQZLVAKXRTHU-UHFFFAOYSA-N
22
Targets
25
Activities
1
Assay Types
2
PK Parameters
20
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

Molecule Type Unknown
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 -1.06

Activity Summary

IC50 25 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage-stimulating protein receptor
CHEMBL2689
 IC50 8.54 8.54 2.9 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 7.82 7.82 15.0 1
BaF3
CHEMBL614524
 IC50 7.35 7.235 45.0 2
COLO 205
CHEMBL614561
 IC50 7.32 7.32 48.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 7.28 7.28 53.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.19 7.19 64.0 1
HT-29
CHEMBL384
 IC50 7.16 7.15 69.0 2
EBC-1
CHEMBL4296411
 IC50 6.8 6.8 160.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.62 6.62 240.0 1
SNU-5
CHEMBL614934
 IC50 6.57 6.57 270.0 1
A549
CHEMBL392
 IC50 6.46 6.46 350.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.28 6.28 520.0 1
HCT-116
CHEMBL394
 IC50 6.27 6.27 540.0 1
MKN-45
CHEMBL614354
 IC50 6.21 6.21 610.0 1
A549/CDDP
CHEMBL4483225
 IC50 6.2 6.2 630.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.07 6.07 850.0 1
LoVo
CHEMBL614721
 IC50 6.03 6.03 930.0 1
FHC
CHEMBL614654
 IC50 5.93 5.93 1180.0 1
MCF7
CHEMBL387
 IC50 5.82 5.82 1500.0 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 5.68 5.68 2100.0 1
Unchecked
CHEMBL612545
 IC50 5.64 5.53 2300.0 2
MDA-MB-231
CHEMBL400
 IC50 5.51 5.51 3100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 19.8 mL.min-1.kg-1 Homo sapiens
T1/2 1.465 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage-stimulating protein receptor IC50 = 2.9 nM 8.54 Inhibition of Ron (unknown origin) using FAM-labelled peptide and ATP incubated ... 30503936
Hepatocyte growth factor receptor IC50 = 15.0 nM 7.82 Inhibition of c-Met (unknown origin) using FAM-labelled peptide and ATP incubate... 30503936
BaF3 IC50 = 45.0 nM 7.35 Antiprolifertive activity against mouse BaF3 cells expressing TPR-MET assessed a... 35763868
COLO 205 IC50 = 48.0 nM 7.32 Anticancer activity against human COLO 205 cells assessed as cell growth inhibit... 35763868
Tyrosine-protein kinase receptor UFO IC50 = 53.0 nM 7.28 Inhibition of AXL (unknown origin) using FAM-labelled peptide and ATP incubated ... 30503936
Mast/stem cell growth factor receptor Kit IC50 = 64.0 nM 7.19 Inhibition of c-Kit (unknown origin) using FAM-labelled peptide and ATP incubate... 30503936
HT-29 IC50 = 69.0 nM 7.16 Cytotoxicity against human HT-29 cells assessed as cell growth inhibition by MTT... 35763868
HT-29 IC50 = 73.0 nM 7.14 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30503936
BaF3 IC50 = 76.0 nM 7.12 Antiprolifertive activity against mouse BaF3 cells expressing TPR-RON assessed a... 35763868
EBC-1 IC50 = 160.0 nM 6.8 Anticancer activity against human EBC-1 cells assessed as cell growth inhibition... 35763868
Proto-oncogene tyrosine-protein kinase Src IC50 = 240.0 nM 6.62 Inhibition of c-Src (unknown origin) using FAM-labelled peptide and ATP incubate... 30503936
SNU-5 IC50 = 270.0 nM 6.57 Anticancer activity against human SNU-5 cells assessed as cell growth inhibition... 35763868
A549 IC50 = 350.0 nM 6.46 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30503936
Epidermal growth factor receptor IC50 = 520.0 nM 6.28 Inhibition of EGFR (unknown origin) using FAM-labelled peptide and ATP incubated... 30503936
HCT-116 IC50 = 540.0 nM 6.27 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition by M... 35763868
MKN-45 IC50 = 610.0 nM 6.21 Anticancer activity against human MKN-45 cells assessed as cell growth inhibitio... 35763868
A549/CDDP IC50 = 630.0 nM 6.2 Antiproliferative activity against human A549/CDDP cells after 72 hrs by MTT ass... 30503936
Vascular endothelial growth factor receptor 2 IC50 = 850.0 nM 6.07 Inhibition of KDR (unknown origin) using FAM-labelled peptide and ATP incubated ... 30503936
LoVo IC50 = 930.0 nM 6.03 Anticancer activity against human LoVo cells assessed as cell growth inhibition ... 35763868
FHC IC50 = 1180.0 nM 5.93 Cytotoxicity against human FHC cells after 72 hrs by MTT assay 30503936

Literature References

PubMed DOI Target Context # Activities
30503936 10.1016/j.ejmech.2018.11.057 HT-29 18
30503936 10.1016/j.ejmech.2018.11.057 Hepatocyte growth factor receptor 5
35763868 10.1016/j.ejmech.2022.114561 ADMET 3
35763868 10.1016/j.ejmech.2022.114561 BaF3 2
30503936 10.1016/j.ejmech.2018.11.057 Unchecked 2
30503936 10.1016/j.ejmech.2018.11.057 Receptor tyrosine-protein kinase erbB-2 1
35763868 10.1016/j.ejmech.2022.114561 HT-29 1
35763868 10.1016/j.ejmech.2022.114561 FHC 1
30503936 10.1016/j.ejmech.2018.11.057 FHC 1
30503936 10.1016/j.ejmech.2018.11.057 Tyrosine-protein kinase receptor UFO 1
30503936 10.1016/j.ejmech.2018.11.057 Epidermal growth factor receptor 1
30503936 10.1016/j.ejmech.2018.11.057 Insulin-like growth factor 1 receptor 1
30503936 10.1016/j.ejmech.2018.11.057 Proto-oncogene tyrosine-protein kinase Src 1
30503936 10.1016/j.ejmech.2018.11.057 ALK tyrosine kinase receptor 1
30503936 10.1016/j.ejmech.2018.11.057 Vascular endothelial growth factor receptor 2 1
30503936 10.1016/j.ejmech.2018.11.057 Mast/stem cell growth factor receptor Kit 1
30503936 10.1016/j.ejmech.2018.11.057 Macrophage-stimulating protein receptor 1
30503936 10.1016/j.ejmech.2018.11.057 MCF7 1
30503936 10.1016/j.ejmech.2018.11.057 A549/CDDP 1
30503936 10.1016/j.ejmech.2018.11.057 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine