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Compound Detail

CHEMBL1946949

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COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)n(C(=O)NCc2c(Cl)cccc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946949
Phase Preclinical
Structure Type MOL
InChI Key XDANYEMWZMAGGX-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

505.4
MW (Da)
3.43
ALogP
9
HBA
3
HBD
113.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26Cl2N8O2
MW 505.41
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.55

Activity Summary

IC50 9 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 7.4 6.152 40.0 5
SU-DHL-1
CHEMBL2366200
 IC50 7.1 7.1 80.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.6 6.0 250.0 2
SH-SY5Y
CHEMBL614910
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 40.0 nM 7.4 Cytotoxicity against mouse BAF3 cells expressing Tel-ALK after 48 hrs by CellTit... 21572589
SU-DHL-1 IC50 = 80.0 nM 7.1 Cytotoxicity against human SU-DHL1 cells expressing ALK coexpressing NPM 21572589
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 Cytotoxicity against human Kelly cells expressing ALK F1174L mutant 21572589
BaF3 IC50 = 260.0 nM 6.58 Cytotoxicity against mouse BAF3 cells expressing EML4-ALK after 48 hrs by MTS as... 21572589
SH-SY5Y IC50 = 2000.0 nM 5.7 Cytotoxicity against human SH-SY5Y cells expressing ALK F1174L mutant 21572589
BaF3 IC50 = 2100.0 nM 5.68 Cytotoxicity against mouse BAF3 cells expressing ALK F1174L mutant coexpressing ... 21572589
BaF3 IC50 = 2300.0 nM 5.64 Cytotoxicity against mouse BAF3 cells expressing ALK L1196M mutant coexpressing ... 21572589
BaF3 IC50 = 3500.0 nM 5.46 Cytotoxicity against mouse BAF3 cells after 48 hrs by CellTiter-Glo assay 21572589
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Cytotoxicity against human SMS-KCN cells expressing ALK R1275Q mutant 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