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Compound Detail

CHEMBL4099660

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COc1cc(CCN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099660
Phase Preclinical
Structure Type MOL
InChI Key NVHYFDRMQSUXBA-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

518.1
MW (Da)
5.22
ALogP
8
HBA
2
HBD
96.5
PSA (Ų)
0.38
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32ClN5O3S
MW 518.08
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.31

Activity Summary

IC50 10 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.4 8.9788 0.4 8
Unchecked
CHEMBL612545
 IC50 9.2 9.2 0.6 1
Insulin receptor
CHEMBL1981
 IC50 8.64 8.64 2.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3750.0 ng.hr.mL-1 Rattus norvegicus
AUC 4250.0 ng.hr.mL-1 Rattus norvegicus
Cmax 507.64 nM Rattus norvegicus
T1/2 7.48 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 0.4 nM 9.4 Inhibition of ALK G1269A mutant (unknown origin) using peptide as substrate meas... 27915169
ALK tyrosine kinase receptor IC50 = 0.56 nM 9.25 Inhibition of ALK F1174L mutant (unknown origin) using peptide as substrate meas... 27915169
Unchecked IC50 = 0.63 nM 9.2 Inhibition of ALK T1151-L1152 insT mutant (unknown origin) using peptide as subs... 27915169
ALK tyrosine kinase receptor IC50 = 1.1 nM 8.96 Inhibition of ALK C1156Y mutant (unknown origin) using peptide as substrate meas... 27915169
ALK tyrosine kinase receptor IC50 = 1.3 nM 8.89 Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate meas... 27915169
ALK tyrosine kinase receptor IC50 = 1.3 nM 8.89 Inhibition of ALK L1196M Anaplastic Lymphoma Kinase Activity: To measure the act... -
ALK tyrosine kinase receptor IC50 = 1.4 nM 8.85 Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured... 27915169
ALK tyrosine kinase receptor IC50 = 1.4 nM 8.85 Inhibition of ALK WT Anaplastic Lymphoma Kinase Activity: The following experime... -
ALK tyrosine kinase receptor IC50 = 1.8 nM 8.74 Inhibition of ALK G1202R mutant (unknown origin) using peptide as substrate meas... 27915169
Insulin receptor IC50 = 2.3 nM 8.64 Inhibition of ALK IR Anaplastic Lymphoma Kinase Activity: To measure the activit... -

Literature References

PubMed DOI Target Context # Activities
27915169 10.1016/j.ejmech.2016.11.046 ALK tyrosine kinase receptor 14
27915169 10.1016/j.ejmech.2016.11.046 Rattus norvegicus 5
27915169 10.1016/j.ejmech.2016.11.046 Unchecked 1
27915169 10.1016/j.ejmech.2016.11.046 NCI-H3122 1
27915169 10.1016/j.ejmech.2016.11.046 Mus musculus 1

Data from ChEMBL 36 via Core Engine