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Compound Detail

CHEMBL3604794

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Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604794
Phase Preclinical
Structure Type MOL
InChI Key YUYJEQHNWKQNBT-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
4.24
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.75
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 C21H18F2N2O2
MW 368.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.87

Activity Summary

IC50 9 meas. best 8.4
EC50 3 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 IC50 8.4 8.0 4.0 5
Ribosomal protein S6 kinase alpha-2
CHEMBL3906
 IC50 8.4 8.145 4.0 2
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 8.3 8.26 5.0 2
Ribosomal protein S6 kinase alpha-3
CHEMBL3297641
 EC50 6.68 6.68 210.0 1
MOLM-13
CHEMBL3706572
 EC50 4.72 4.675 19100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-3 IC50 = 4.0 nM 8.4 Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPA... 26270416
Ribosomal protein S6 kinase alpha-3 IC50 = 4.0 nM 8.4 Inhibition of RSK2 (unknown origin) 30170943
Ribosomal protein S6 kinase alpha-2 IC50 = 4.0 nM 8.4 Inhibition of RSK3 (unknown origin) 31982240
Ribosomal protein S6 kinase alpha-3 IC50 = 5.0 nM 8.3 Inhibition of RSK2 (unknown origin) 31982240
Ribosomal protein S6 kinase alpha-1 IC50 = 5.0 nM 8.3 Inhibition of full length recombinant His-tagged human RSK1 expressed in baculov... 34496560
Ribosomal protein S6 kinase alpha-1 IC50 = 6.0 nM 8.22 Inhibition of RSK1 (unknown origin) 31982240
Ribosomal protein S6 kinase alpha-3 IC50 = 6.0 nM 8.22 Inhibition of full length recombinant His-tagged human RSK2 expressed in baculov... 34496560
Ribosomal protein S6 kinase alpha-2 IC50 = 13.0 nM 7.89 Inhibition of full length recombinant GST-tagged human RSK3 expressed in insect ... 34496560
Ribosomal protein S6 kinase alpha-3 EC50 = 210.0 nM 6.68 Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as redu... 26270416
Ribosomal protein S6 kinase alpha-3 IC50 = 210.0 nM 6.68 Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane p... 30170943
MOLM-13 EC50 = 19100.0 nM 4.72 Antiproliferative activity against human MOLM13 assessed as reduction in cell vi... 31982240
MOLM-13 EC50 = 23380.0 nM 4.63 Antiproliferative activity against human MOLM13 assessed as reduction in cell vi... 31982240

Literature References

PubMed DOI Target Context # Activities
31982240 10.1016/j.bmc.2019.115303 MOLM-13 3
26270416 10.1021/acs.jmedchem.5b00450 Ribosomal protein S6 kinase alpha-3 3
30170943 10.1016/j.bmcl.2018.08.020 Ribosomal protein S6 kinase alpha-3 2
31982240 10.1016/j.bmc.2019.115303 Ribosomal protein S6 kinase alpha-3 2
31982240 10.1016/j.bmc.2019.115303 HEK293 1
31937753 10.1038/s41467-019-14083-4 MDA-MB-231 1
31937753 10.1038/s41467-019-14083-4 BT-474 1
34496560 10.1021/acs.jmedchem.1c00969 Ribosomal protein S6 kinase alpha-2 1
34496560 10.1021/acs.jmedchem.1c00969 Ribosomal protein S6 kinase alpha-3 1
34496560 10.1021/acs.jmedchem.1c00969 Ribosomal protein S6 kinase alpha-1 1
34034149 10.1016/j.bmc.2021.116220 Ribosomal protein S6 kinase alpha-3 1
31982240 10.1016/j.bmc.2019.115303 Ribosomal protein S6 kinase alpha-2 1
31982240 10.1016/j.bmc.2019.115303 Ribosomal protein S6 kinase alpha-1 1
26270416 10.1021/acs.jmedchem.5b00450 Ribosomal protein S6 kinase alpha-6 1
26270416 10.1021/acs.jmedchem.5b00450 Ribosomal protein S6 kinase alpha-2 1
26270416 10.1021/acs.jmedchem.5b00450 Ribosomal protein S6 kinase alpha-1 1
26270416 10.1021/acs.jmedchem.5b00450 Serine/threonine-protein kinase PLK1 1

Data from ChEMBL 36 via Core Engine