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Compound Detail

CHEMBL3746665

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CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3746665
Phase Preclinical
Structure Type MOL
InChI Key LSTKGNJVVPYVIX-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
5.00
ALogP
4
HBA
1
HBD
63.1
PSA (Ų)
0.62
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 C28H32N4O
MW 440.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.09

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EML4-ALK
CHEMBL3883330
 IC50 8.7 8.0188 2.0 8
Unchecked
CHEMBL612545
 IC50 7.28 7.28 53.0 1
ADMET
CHEMBL612558
 IC50 5.2 5.2 6255.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EML4-ALK IC50 = 2.0 nM 8.7 Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 2.0 nM 8.7 Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells... 26568289
EML4-ALK IC50 = 2.0 nM 8.7 Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 2.0 nM 8.7 Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 3.0 nM 8.52 Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 10.0 nM 8.0 Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
Unchecked IC50 = 53.0 nM 7.28 Inhibition of EML4-ALK 1151Tins mutant (unknown origin) expressed in mouse Ba/F3... 26568289
EML4-ALK IC50 = 214.0 nM 6.67 Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 695.0 nM 6.16 Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
ADMET IC50 = 6255.0 nM 5.2 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
26568289 10.1021/acs.jmedchem.5b01136 ADMET 2
26568289 10.1021/acs.jmedchem.5b01136 Unchecked 1

Data from ChEMBL 36 via Core Engine