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Compound Detail

CHEMBL4168868

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COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168868
Phase Preclinical
Structure Type MOL
InChI Key GEYQHFAVEHANKQ-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

683.2
MW (Da)
5.71
ALogP
11
HBA
6
HBD
191.9
PSA (Ų)
0.11
QED
4
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H35ClN6O7S
MW 683.19
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.28

Activity Summary

IC50 12 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 9.7 9.7 0.2 2
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.77 8.4943 1.7 7
SU-DHL-1
CHEMBL2366200
 IC50 8.32 8.32 4.8 1
NCI-H3122
CHEMBL4296475
 IC50 8.16 8.16 6.9 1
KARPAS-299
CHEMBL2366156
 IC50 7.98 7.98 10.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 0.2 nM 9.7 Antiproliferative activity against mouse BAF3 cells harboring CD74-ROS1 after 72... 29288940
BaF3 IC50 = 0.2 nM 9.7 Antiproliferative activity against mouse BAF3 cells harboring CD74-ROS1 G2032R m... 29288940
ALK tyrosine kinase receptor IC50 = 1.7 nM 8.77 Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as subst... 29288940
ALK tyrosine kinase receptor IC50 = 1.8 nM 8.74 Inhibition of recombinant ALK G1202R mutant (unknown origin) using poly (Glu,Tyr... 29288940
ALK tyrosine kinase receptor IC50 = 2.2 nM 8.66 Inhibition of recombinant ALK T1151M mutant (unknown origin) using poly (Glu,Tyr... 29288940
ALK tyrosine kinase receptor IC50 = 2.7 nM 8.57 Inhibition of recombinant ALK R1275Q mutant (unknown origin) using poly (Glu,Tyr... 29288940
ALK tyrosine kinase receptor IC50 = 3.5 nM 8.46 Inhibition of recombinant ALK L1196M mutant (unknown origin) using poly (Glu,Tyr... 29288940
SU-DHL-1 IC50 = 4.8 nM 8.32 Antiproliferative activity against human SU-DHL1 cells harboring NPM-ALK after 7... 29288940
ALK tyrosine kinase receptor IC50 = 5.1 nM 8.29 Inhibition of recombinant ALK S1206Y mutant (unknown origin) using poly (Glu,Tyr... 29288940
NCI-H3122 IC50 = 6.9 nM 8.16 Antiproliferative activity against human NCI-H3122 cells after 72 hrs by SRB or ... 29288940
KARPAS-299 IC50 = 10.4 nM 7.98 Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... 29288940
ALK tyrosine kinase receptor IC50 = 10.6 nM 7.97 Inhibition of recombinant ALK L1152R mutant (unknown origin) using poly (Glu,Tyr... 29288940

Literature References

PubMed DOI Target Context # Activities
29288940 10.1016/j.ejmech.2017.12.060 ALK tyrosine kinase receptor 15
29288940 10.1016/j.ejmech.2017.12.060 BaF3 6
29288940 10.1016/j.ejmech.2017.12.060 NCI-H3122 2
29288940 10.1016/j.ejmech.2017.12.060 SU-DHL-1 2
29288940 10.1016/j.ejmech.2017.12.060 KARPAS-299 1
29288940 10.1016/j.ejmech.2017.12.060 HCC78 1

Data from ChEMBL 36 via Core Engine