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Compound Detail

CHEMBL4065208

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Oc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065208
Phase Preclinical
Structure Type MOL
InChI Key NEPAUANNQZYAPP-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
4.52
ALogP
6
HBA
2
HBD
72.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O2
MW 386.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.48

Activity Summary

IC50 8 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.28 7.5814 5.2 7
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.56 5.56 2760.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 155.1 ng.hr.mL-1 Rattus norvegicus
AUC 384.0 ng.hr.mL-1 Rattus norvegicus
Cmax 202.87 nM Rattus norvegicus
Cmax 216.06 nM Rattus norvegicus
F 24.8 % Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus
Tmax 0.1 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 5.2 nM 8.28 Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substra... 29091425
ALK tyrosine kinase receptor IC50 = 7.1 nM 8.15 Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as sub... 29091425
ALK tyrosine kinase receptor IC50 = 9.3 nM 8.03 Inhibition of recombinant human ALK F1174L mutant (1093 to 1411 residues) expres... 29091425
ALK tyrosine kinase receptor IC50 = 11.5 nM 7.94 Inhibition of recombinant human ALK C1156Y mutant (1093 to 1411 residues) expres... 29091425
ALK tyrosine kinase receptor IC50 = 16.2 nM 7.79 Inhibition of recombinant human ALK G1269A mutant (1093 to 1411 residues) expres... 29091425
ALK tyrosine kinase receptor IC50 = 29.6 nM 7.53 Inhibition of recombinant human ALK L1152R mutant (1093 to 1411 residues) expres... 29091425
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2760.0 nM 5.56 Inhibition of human ERG by fluorescently labeled tracer binding method 29091425
ALK tyrosine kinase receptor IC50 = 4450.0 nM 5.35 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 ALK tyrosine kinase receptor 17
29091425 10.1021/acs.jmedchem.7b01039 Rattus norvegicus 8
29091425 10.1021/acs.jmedchem.7b01039 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29091425 10.1021/acs.jmedchem.7b01039 NCI-H2228 1
29091425 10.1021/acs.jmedchem.7b01039 Unchecked 1

Data from ChEMBL 36 via Core Engine