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Compound Detail

CHEMBL3747134

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CCc1cc2c(cc1-c1cc[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3747134
Phase Preclinical
Structure Type MOL
InChI Key JINIKYUAUCGQAS-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.86
ALogP
3
HBA
2
HBD
85.3
PSA (Ų)
0.52
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 C24H20N4O
MW 380.45
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.04

Activity Summary

IC50 11 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SRSF protein kinase 1
CHEMBL4375
 IC50 8.94 8.94 1.1 1
EML4-ALK
CHEMBL3883330
 IC50 7.5 7.055 32.0 8
Unchecked
CHEMBL612545
 IC50 6.54 6.54 289.0 1
ADMET
CHEMBL612558
 IC50 6.26 6.26 545.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SRSF protein kinase 1 IC50 = 1.15 nM 8.94 Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds. -
EML4-ALK IC50 = 32.0 nM 7.5 Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 50.0 nM 7.3 Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells... 26568289
EML4-ALK IC50 = 55.0 nM 7.26 Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 81.0 nM 7.09 Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 91.0 nM 7.04 Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 123.0 nM 6.91 Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 167.0 nM 6.78 Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 273.0 nM 6.56 Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
Unchecked IC50 = 289.0 nM 6.54 Inhibition of EML4-ALK 1151Tins mutant (unknown origin) expressed in mouse Ba/F3... 26568289
ADMET IC50 = 545.0 nM 6.26 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