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Compound Detail

CHEMBL1947135

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COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)n(C(=S)NCc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1947135
Phase Preclinical
Structure Type MOL
InChI Key RJEKWIZAYDXMIM-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

558.7
MW (Da)
2.47
ALogP
11
HBA
3
HBD
130.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N8O3S2
MW 558.73
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.64

Activity Summary

IC50 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SU-DHL-1
CHEMBL2366200
 IC50 9.0 9.0 1.0 1
BaF3
CHEMBL614524
 IC50 7.7 6.852 20.0 5
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.16 6.525 70.0 2
SH-SY5Y
CHEMBL614910
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SU-DHL-1 IC50 = 1.0 nM 9.0 Cytotoxicity against human SU-DHL1 cells expressing ALK coexpressing NPM 21572589
BaF3 IC50 = 20.0 nM 7.7 Cytotoxicity against mouse BAF3 cells expressing Tel-ALK after 48 hrs by CellTit... 21572589
BaF3 IC50 = 30.0 nM 7.52 Cytotoxicity against mouse BAF3 cells expressing EML4-ALK after 48 hrs by MTS as... 21572589
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Cytotoxicity against human Kelly cells expressing ALK F1174L mutant 21572589
BaF3 IC50 = 110.0 nM 6.96 Cytotoxicity against mouse BAF3 cells expressing ALK L1196M mutant coexpressing ... 21572589
SH-SY5Y IC50 = 230.0 nM 6.64 Cytotoxicity against human SH-SY5Y cells expressing ALK F1174L mutant 21572589
BaF3 IC50 = 290.0 nM 6.54 Cytotoxicity against mouse BAF3 cells expressing ALK F1174L mutant coexpressing ... 21572589
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Cytotoxicity against human SMS-KCN cells expressing ALK R1275Q mutant 21572589
BaF3 IC50 = 2900.0 nM 5.54 Cytotoxicity against mouse BAF3 cells after 48 hrs by CellTiter-Glo assay 21572589

Literature References

PubMed DOI Target Context # Activities
21572589 10.1021/ml200002a BaF3 5
21572589 10.1021/ml200002a NON-PROTEIN TARGET 2
21572589 10.1021/ml200002a SH-SY5Y 1
21572589 10.1021/ml200002a SU-DHL-1 1

Data from ChEMBL 36 via Core Engine