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Compound Detail

CHEMBL5267265

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Fc1ccc(Cl)c(Sc2n[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5267265
Phase Preclinical
Structure Type MOL
InChI Key FCLVBOUURHAHBG-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

463.4
MW (Da)
5.34
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17Cl2FN6S
MW 463.37
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.45

Activity Summary

IC50 13 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 7.84 7.7067 14.6 3
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 6.87 6.5425 135.0 4
MKN-45
CHEMBL614354
 IC50 6.48 6.48 329.0 3
EBC-1
CHEMBL4296411
 IC50 6.32 6.32 479.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 14.6 nM 7.84 Inhibition of c-MET (unknown origin) 38733884
Hepatocyte growth factor receptor IC50 = 22.8 nM 7.64 Inhibition of recombinant c-Met (unknown origin) using poly Tyrosine peptide as ... 29157685
Hepatocyte growth factor receptor IC50 = 22.8 nM 7.64 Inhibition of c-Met (unknown origin) using Tyr 6 peptide as substrate incubated ... 37262349
ALK tyrosine kinase receptor IC50 = 135.0 nM 6.87 Inhibition of wild type ALK (unknown origin) using biotin-TK peptide as substrat... 29157685
ALK tyrosine kinase receptor IC50 = 135.0 nM 6.87 Inhibition of ALK (unknown origin) by TR-FRET assay 38733884
MKN-45 IC50 = 329.0 nM 6.48 Antiproliferative activity against human MKN-45 cells assessed as reduction in c... 29157685
MKN-45 IC50 = 329.0 nM 6.48 Antiproliferative activity against human MKN-45 cells assessed as inhibition of ... 37262349
MKN-45 IC50 = 329.0 nM 6.48 Antiproliferative activity against human MKN-45 cells assessed as reduction in c... 38733884
EBC-1 IC50 = 479.0 nM 6.32 Antiproliferative activity against human EBC-1 cells assessed as reduction in ce... 29157685
EBC-1 IC50 = 479.0 nM 6.32 Antiproliferative activity against human EBC-1 cells assessed as inhibition of c... 37262349
EBC-1 IC50 = 479.0 nM 6.32 Antiproliferative activity against human EBC-1 cells 38733884
ALK tyrosine kinase receptor IC50 = 578.0 nM 6.24 Inhibition of ALK L1196M mutant (unknown origin) using biotin-TK peptide as subs... 29157685
ALK tyrosine kinase receptor IC50 = 651.0 nM 6.19 Inhibition of ALK C1156Y mutant (unknown origin) using biotin-TK peptide as subs... 29157685

Literature References

PubMed DOI Target Context # Activities
29157685 10.1016/j.ejmech.2017.08.044 ALK tyrosine kinase receptor 3
29157685 10.1016/j.ejmech.2017.08.044 Hepatocyte growth factor receptor 1
29157685 10.1016/j.ejmech.2017.08.044 MKN-45 1
29157685 10.1016/j.ejmech.2017.08.044 EBC-1 1
37262349 10.1021/acs.jmedchem.3c00028 Hepatocyte growth factor receptor 1
37262349 10.1021/acs.jmedchem.3c00028 MKN-45 1
37262349 10.1021/acs.jmedchem.3c00028 EBC-1 1
38733884 10.1016/j.ejmech.2024.116477 Hepatocyte growth factor receptor 1
38733884 10.1016/j.ejmech.2024.116477 EBC-1 1
38733884 10.1016/j.ejmech.2024.116477 ALK tyrosine kinase receptor 1
38733884 10.1016/j.ejmech.2024.116477 MKN-45 1

Data from ChEMBL 36 via Core Engine