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Compound Detail

CHEMBL3746960

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CCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3746960
Phase Preclinical
Structure Type MOL
InChI Key VYUPBBUIPPRDHY-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.22
ALogP
4
HBA
1
HBD
63.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N4O
MW 412.54
Aromatic Rings 3
Heavy Atoms 31

Activity Summary

IC50 12 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EML4-ALK
CHEMBL3883330
 IC50 8.7 7.4438 2.0 8
SRSF protein kinase 1
CHEMBL4375
 IC50 8.57 8.57 2.7 1
SRSF protein kinase 2
CHEMBL5668
 IC50 8.07 8.07 8.6 1
Unchecked
CHEMBL612545
 IC50 6.69 6.69 203.0 1
ADMET
CHEMBL612558
 IC50 5.25 5.25 5646.0 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 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 S1206Y mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
SRSF protein kinase 1 IC50 = 2.66 nM 8.57 Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds. -
SRSF protein kinase 2 IC50 = 8.57 nM 8.07 Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds. -
EML4-ALK IC50 = 9.0 nM 8.05 Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 27.0 nM 7.57 Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 50.0 nM 7.3 Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 199.0 nM 6.7 Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
Unchecked IC50 = 203.0 nM 6.69 Inhibition of EML4-ALK 1151Tins mutant (unknown origin) expressed in mouse Ba/F3... 26568289
EML4-ALK IC50 = 478.0 nM 6.32 Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 617.0 nM 6.21 Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
ADMET IC50 = 5646.0 nM 5.25 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