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Compound Detail

CHEMBL4064277

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O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064277
Phase Preclinical
Structure Type MOL
InChI Key DWFGGOFPIISJIT-UHFFFAOYSA-N
8
Targets
13
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.34
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F3N3O
MW 349.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.87

Activity Summary

IC50 9 meas. best 7.57
EC50 3 meas. best 6.4
Ki 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SRSF protein kinase 3
CHEMBL5415
 IC50 7.57 7.57 27.0 1
SRSF protein kinase 1
CHEMBL4375
 IC50 7.08 6.565 83.0 2
SRSF protein kinase 3
CHEMBL5415
 EC50 6.4 6.4 398.0 1
SRSF protein kinase 1
CHEMBL4105750
 Ki 6.05 6.05 890.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.02 6.02 960.0 1
SRSF protein kinase 2
CHEMBL5668
 IC50 5.82 5.475 1510.0 2
SRSF protein kinase 1
CHEMBL4375
 EC50 5.63 5.63 2358.0 1
SRSF protein kinase 2
CHEMBL5668
 EC50 5.59 5.59 2560.0 1
HL-60
CHEMBL383
 IC50 4.42 4.42 38300.0 1
NALM-6
CHEMBL614187
 IC50 4.15 4.15 70600.0 1
Jurkat
CHEMBL397
 IC50 4.12 4.12 75400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SRSF protein kinase 3 IC50 = 27.0 nM 7.57 Inhibition of human SRPK3 using GRSRSRSRSR as substrate in presence of [gamma-33... 36516476
SRSF protein kinase 1 IC50 = 83.0 nM 7.08 Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33... 36516476
SRSF protein kinase 3 EC50 = 398.0 nM 6.4 Inhibition of N-terminal nLuc-fused SRPK3 (unknown origin) transfected in intact... 36516476
SRSF protein kinase 1 IC50 = 890.0 nM 6.05 Inhibition of SRPK1 (unknown origin) using SRSF1 Arg-Ser (RS) peptide (NH2-RSPSY... 35863237
SRSF protein kinase 1 Ki = 890.0 nM 6.05 Inhibition of mouse His6-tagged SRPK1 expressed in Escherichia coli(BL21) 28049589
Vascular endothelial growth factor receptor 2 IC50 = 960.0 nM 6.02 Inhibition of human VEGFR2 (unknown origin) incubated for 1 hrs in presence of A... 38665842
SRSF protein kinase 2 IC50 = 1510.0 nM 5.82 Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33... 36516476
SRSF protein kinase 1 EC50 = 2358.0 nM 5.63 Inhibition of C-terminal nLuc-fused SRPK1 (unknown origin) transfected in intact... 36516476
SRSF protein kinase 2 EC50 = 2560.0 nM 5.59 Inhibition of N-terminal nLuc-fused SRPK2 (unknown origin) transfected in lysed ... 36516476
SRSF protein kinase 2 IC50 = 7400.0 nM 5.13 Inhibition of SRPK2 (unknown origin) incubated for 10 mins in presence of ATP by... 35863237
HL-60 IC50 = 38300.0 nM 4.42 Cytotoxicity against human HL60 cells assessed as reduction in cell viability up... 28407594
NALM-6 IC50 = 70600.0 nM 4.15 Cytotoxicity against human NALM6 cells assessed as reduction in cell viability u... 28407594
Jurkat IC50 = 75400.0 nM 4.12 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 28407594

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5058564 U2OS 9
- 10.6019/CHEMBL5058564 Fibroblast 6
- 10.6019/CHEMBL5303304 Fibroblast 5
28407594 10.1016/j.ejmech.2017.03.078 Unchecked 5
- 10.6019/CHEMBL5058564 HEK-293T 4
- 10.6019/CHEMBL5303304 U2OS 2
36516476 10.1021/acs.jmedchem.2c01705 SRSF protein kinase 3 2
36516476 10.1021/acs.jmedchem.2c01705 SRSF protein kinase 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
36516476 10.1021/acs.jmedchem.2c01705 SRSF protein kinase 2 2
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
28407594 10.1016/j.ejmech.2017.03.078 NALM-6 1
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1
28407594 10.1016/j.ejmech.2017.03.078 HL-60 1

Data from ChEMBL 36 via Core Engine