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Compound Detail

CHEMBL4782674

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COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782674
Phase Preclinical
Structure Type MOL
InChI Key NEBHHPFFBCTEBR-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

488.0
MW (Da)
4.45
ALogP
8
HBA
3
HBD
105.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26ClN5O3S
MW 488.01
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.15

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.0 8.6 1.0 7
Unchecked
CHEMBL612545
 IC50 8.64 8.64 2.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 15900.0 ng.hr.mL-1 Rattus norvegicus
Cmax 2295.03 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 1.0 nM 9.0 Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins... 26712094
ALK tyrosine kinase receptor IC50 = 1.0 nM 9.0 Inhibitory Activity Against Anaplastic Lymphoma Kinase (ALK): A proliferation in... -
ALK tyrosine kinase receptor IC50 = 1.7 nM 8.77 Inhibition of crizotinib-resistant ALK G1269A mutant (unknown origin) using pept... 26712094
ALK tyrosine kinase receptor IC50 = 2.1 nM 8.68 Inhibition of crizotinib-resistant ALK F1174L mutant (unknown origin) using pept... 26712094
Unchecked IC50 = 2.3 nM 8.64 Inhibition of crizotinib-resistant ALK T1151-L1152 insT mutant (unknown origin) ... 26712094
ALK tyrosine kinase receptor IC50 = 3.0 nM 8.52 Inhibition of crizotinib-resistant ALK C1156Y mutant (unknown origin) using pept... 26712094
ALK tyrosine kinase receptor IC50 = 5.9 nM 8.23 Inhibition of crizotinib-resistant ALK G1202R mutant (unknown origin) using pept... 26712094
ALK tyrosine kinase receptor IC50 = 10.0 nM 8.0 Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using pept... 26712094

Literature References

PubMed DOI Target Context # Activities
26712094 10.1016/j.bmc.2015.12.004 ALK tyrosine kinase receptor 8
26712094 10.1016/j.bmc.2015.12.004 Unchecked 5
26712094 10.1016/j.bmc.2015.12.004 ADMET 5
26712094 10.1016/j.bmc.2015.12.004 Epidermal growth factor receptor 2
26712094 10.1016/j.bmc.2015.12.004 Mitogen-activated protein kinase 1 2
26712094 10.1016/j.bmc.2015.12.004 Tyrosine-protein kinase ABL1 2
26712094 10.1016/j.bmc.2015.12.004 NCI-H3122 2
26712094 10.1016/j.bmc.2015.12.004 Activated CDC42 kinase 1 1
26712094 10.1016/j.bmc.2015.12.004 Activin receptor type-1B 1
26712094 10.1016/j.bmc.2015.12.004 NUAK family SNF1-like kinase 1 1
26712094 10.1016/j.bmc.2015.12.004 Mitogen-activated protein kinase kinase kinase 5 1
26712094 10.1016/j.bmc.2015.12.004 Calcium/calmodulin-dependent protein kinase type 1 1
26712094 10.1016/j.bmc.2015.12.004 Aurora kinase A 1
26712094 10.1016/j.bmc.2015.12.004 Aurora kinase B/Inner centromere protein 1
26712094 10.1016/j.bmc.2015.12.004 Tyrosine-protein kinase receptor UFO 1
26712094 10.1016/j.bmc.2015.12.004 Tyrosine-protein kinase Blk 1
26712094 10.1016/j.bmc.2015.12.004 Serine/threonine-protein kinase BRSK1 1
26712094 10.1016/j.bmc.2015.12.004 Tyrosine-protein kinase ZAP-70 1
26712094 10.1016/j.bmc.2015.12.004 Cyclin-dependent kinase 1/cyclin B1 1
26712094 10.1016/j.bmc.2015.12.004 CDK2/Cyclin A1 1

Data from ChEMBL 36 via Core Engine