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Compound Detail

CHEMBL4087615

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COc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4087615
Phase Preclinical
Structure Type MOL
InChI Key ZVFFOXHNUDSYBD-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
8
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.82
ALogP
6
HBA
1
HBD
61.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O2
MW 400.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.65

Activity Summary

IC50 8 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.55 6.9271 28.4 7
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.61 5.61 2460.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 95.9 ng.hr.mL-1 Rattus norvegicus
AUC 436.7 ng.hr.mL-1 Rattus norvegicus
Cmax 122.1 nM Rattus norvegicus
Cmax 209.5 nM Rattus norvegicus
F 45.5 % Rattus norvegicus
T1/2 10.7 hr Rattus norvegicus
Tmax 0.1 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 = 28.4 nM 7.55 Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as sub... 29091425
ALK tyrosine kinase receptor IC50 = 33.6 nM 7.47 Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substra... 29091425
ALK tyrosine kinase receptor IC50 = 38.4 nM 7.42 Inhibition of recombinant human ALK G1269A mutant (1093 to 1411 residues) expres... 29091425
ALK tyrosine kinase receptor IC50 = 42.2 nM 7.38 Inhibition of recombinant human ALK C1156Y mutant (1093 to 1411 residues) expres... 29091425
ALK tyrosine kinase receptor IC50 = 154.0 nM 6.81 Inhibition of recombinant human ALK F1174L mutant (1093 to 1411 residues) expres... 29091425
ALK tyrosine kinase receptor IC50 = 155.0 nM 6.81 Inhibition of recombinant human ALK L1152R mutant (1093 to 1411 residues) expres... 29091425
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2460.0 nM 5.61 Inhibition of human ERG by fluorescently labeled tracer binding method 29091425
ALK tyrosine kinase receptor IC50 = 8910.0 nM 5.05 Inhibition of recombinant human ALK G1202R mutant (1093 to 1411 residues) expres... 29091425

Literature References

PubMed DOI Target Context # Activities
29091425 10.1021/acs.jmedchem.7b01039 Rattus norvegicus 8
29091425 10.1021/acs.jmedchem.7b01039 ALK tyrosine kinase receptor 7
29091425 10.1021/acs.jmedchem.7b01039 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine