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Compound Detail

CHEMBL3747611

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CCc1cc2c(cc1-c1cnn[nH]1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3747611
Phase Preclinical
Structure Type MOL
InChI Key QKYONSSKLFQUAK-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
4.26
ALogP
4
HBA
2
HBD
98.2
PSA (Ų)
0.54
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 C23H19N5O
MW 381.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness 0.06

Activity Summary

IC50 12 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SRSF protein kinase 1
CHEMBL4375
 IC50 9.05 9.05 0.9 1
SRSF protein kinase 2
CHEMBL5668
 IC50 8.13 8.13 7.5 1
EML4-ALK
CHEMBL3883330
 IC50 7.1 6.57 80.0 8
Unchecked
CHEMBL612545
 IC50 6.09 6.09 821.0 1
ADMET
CHEMBL612558
 IC50 5.52 5.52 3014.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SRSF protein kinase 1 IC50 = 0.884 nM 9.05 Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds. -
SRSF protein kinase 2 IC50 = 7.46 nM 8.13 Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds. -
EML4-ALK IC50 = 80.0 nM 7.1 Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 115.0 nM 6.94 Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells... 26568289
EML4-ALK IC50 = 177.0 nM 6.75 Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 188.0 nM 6.73 Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 256.0 nM 6.59 Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 345.0 nM 6.46 Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
EML4-ALK IC50 = 629.0 nM 6.2 Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
Unchecked IC50 = 821.0 nM 6.09 Inhibition of EML4-ALK 1151Tins mutant (unknown origin) expressed in mouse Ba/F3... 26568289
EML4-ALK IC50 = 1609.0 nM 5.79 Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 c... 26568289
ADMET IC50 = 3014.0 nM 5.52 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