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Compound Detail

CHEMBL3736273

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CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3736273
Phase Preclinical
Structure Type MOL
InChI Key AGEWKUQZNAGGEC-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
5.26
ALogP
5
HBA
2
HBD
86.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N5O
MW 463.59
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness 0.01

Activity Summary

IC50 13 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.05 8.43 0.9 2
EML4-ALK
CHEMBL3883330
 IC50 7.62 7.125 24.0 8
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.22 7.22 59.6 1
Unchecked
CHEMBL612545
 IC50 6.79 6.79 161.0 1
ADMET
CHEMBL612558
 IC50 6.12 6.12 768.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 0.9 nM 9.05 Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrat... 26476749
ALK tyrosine kinase receptor IC50 = 15.5 nM 7.81 Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr... 26476749
EML4-ALK IC50 = 24.0 nM 7.62 Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 29.0 nM 7.54 Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 37.0 nM 7.43 Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 40.0 nM 7.4 Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells... 26568289
NON-PROTEIN TARGET IC50 = 59.6 nM 7.22 Antiproliferative activity against ALK-dependent human NCI-H3122 cells after 72 ... 26476749
EML4-ALK IC50 = 87.0 nM 7.06 Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 146.0 nM 6.84 Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
Unchecked IC50 = 161.0 nM 6.79 Inhibition of EML4-ALK 1151Tins mutant (unknown origin) expressed in mouse Ba/F3... 26568289
EML4-ALK IC50 = 262.0 nM 6.58 Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 297.0 nM 6.53 Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
ADMET IC50 = 768.0 nM 6.12 Cytotoxicity against mouse BA/F3 cells assessed as cell viability after 72 hrs b... 26568289

Literature References

PubMed DOI Target Context # Activities
26568289 10.1021/acs.jmedchem.5b01136 EML4-ALK 10
26476749 10.1016/j.ejmech.2015.10.005 ALK tyrosine kinase receptor 2
26476749 10.1016/j.ejmech.2015.10.005 Unchecked 2
26568289 10.1021/acs.jmedchem.5b01136 ADMET 2
26476749 10.1016/j.ejmech.2015.10.005 NON-PROTEIN TARGET 1
26568289 10.1021/acs.jmedchem.5b01136 Unchecked 1

Data from ChEMBL 36 via Core Engine