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Compound Detail

CHEMBL3747406

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

Basic Information

ChEMBL ID CHEMBL3747406
Phase Preclinical
Structure Type MOL
InChI Key QXAZYKBUUHKHCE-UHFFFAOYSA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.87
ALogP
4
HBA
1
HBD
74.5
PSA (Ų)
0.53
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 C25H22N4O
MW 394.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.23

Activity Summary

IC50 15 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SRSF protein kinase 1
CHEMBL4375
 IC50 8.52 8.52 3.0 1
SRSF protein kinase 2
CHEMBL5668
 IC50 7.91 7.91 12.4 1
EML4-ALK
CHEMBL3883330
 IC50 7.68 6.901 21.0 10
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.68 7.68 21.0 1
ADMET
CHEMBL612558
 IC50 5.78 5.78 1651.0 1
Unchecked
CHEMBL612545
 IC50 5.36 5.36 4409.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SRSF protein kinase 1 IC50 = 3.01 nM 8.52 Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds. -
SRSF protein kinase 2 IC50 = 12.4 nM 7.91 Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds. -
EML4-ALK IC50 = 21.0 nM 7.68 Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
ALK tyrosine kinase receptor IC50 = 21.0 nM 7.68 Inhibition of ALK G1202R (unknown origin) 31419130
EML4-ALK IC50 = 22.0 nM 7.66 Inhibition of EML4-ALK G1202R mutant (unknown origin) 39143914
EML4-ALK IC50 = 61.0 nM 7.21 Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells... 26568289
EML4-ALK IC50 = 61.0 nM 7.21 Inhibition of EML4-ALK (unknown origin) expressed in mouse BaF3 cells by HTRF as... 39143914
EML4-ALK IC50 = 84.0 nM 7.08 Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 104.0 nM 6.98 Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 150.0 nM 6.82 Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 200.0 nM 6.7 Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 370.0 nM 6.43 Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
ADMET IC50 = 1651.0 nM 5.78 Cytotoxicity against mouse BA/F3 cells assessed as cell viability after 72 hrs b... 26568289
Unchecked IC50 = 4409.0 nM 5.36 Inhibition of EML4-ALK 1151Tins mutant (unknown origin) expressed in mouse Ba/F3... 26568289
EML4-ALK IC50 = 5750.0 nM 5.24 Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 c... 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
39143914 10.1021/acs.jmedchem.4c00361 EML4-ALK 2
26568289 10.1021/acs.jmedchem.5b01136 Unchecked 1
31419130 10.1021/acs.jmedchem.9b00446 ALK tyrosine kinase receptor 1

Data from ChEMBL 36 via Core Engine