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Compound Detail

CHEMBL4743579

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COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CNCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743579
Phase Preclinical
Structure Type MOL
InChI Key ZTQDHDMZXGLFHJ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
2
PK Parameters
5
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 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.62 9.05 0.2 7
Unchecked
CHEMBL612545
 IC50 9.48 9.48 0.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4630.0 ng.hr.mL-1 Rattus norvegicus
Cmax 665.97 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 0.24 nM 9.62 Inhibition of crizotinib-resistant ALK G1269A mutant (unknown origin) using pept... 26712094
Unchecked IC50 = 0.33 nM 9.48 Inhibition of crizotinib-resistant ALK T1151-L1152 insT mutant (unknown origin) ... 26712094
ALK tyrosine kinase receptor IC50 = 0.45 nM 9.35 Inhibition of crizotinib-resistant ALK C1156Y mutant (unknown origin) using pept... 26712094
ALK tyrosine kinase receptor IC50 = 0.46 nM 9.34 Inhibition of crizotinib-resistant ALK F1174L mutant (unknown origin) using pept... 26712094
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 = 1.3 nM 8.89 Inhibition of crizotinib-resistant ALK G1202R mutant (unknown origin) using pept... 26712094
ALK tyrosine kinase receptor IC50 = 7.0 nM 8.15 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 11
26712094 10.1016/j.bmc.2015.12.004 ADMET 5
26712094 10.1016/j.bmc.2015.12.004 Unchecked 3
26712094 10.1016/j.bmc.2015.12.004 NCI-H3122 2
26712094 10.1016/j.bmc.2015.12.004 NCI-H2228 1

Data from ChEMBL 36 via Core Engine