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Compound Detail

CHEMBL3604793

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CN1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604793
Phase Preclinical
Structure Type MOL
InChI Key IKUFKDGKRLMXEX-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
4.15
ALogP
4
HBA
1
HBD
39.6
PSA (Ų)
0.74
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 C22H21F2N3O
MW 381.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.77

Activity Summary

IC50 6 meas. best 8.4
EC50 3 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 IC50 8.4 7.8675 4.0 4
Ribosomal protein S6 kinase alpha-2
CHEMBL3906
 IC50 8.4 8.4 4.0 1
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 8.22 8.22 6.0 1
Ribosomal protein S6 kinase alpha-3
CHEMBL3297641
 EC50 6.47 6.47 340.0 1
MOLM-13
CHEMBL3706572
 EC50 5.01 4.835 9710.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 170.0 mL.min-1.g-1 Rattus norvegicus
CL 166.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.2167 hr Rattus norvegicus

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 full length recombinant His-tagged human RSK2 expressed in baculov... 34496560
Ribosomal protein S6 kinase alpha-2 IC50 = 4.0 nM 8.4 Inhibition of full length recombinant GST-tagged human RSK3 expressed in insect ... 34496560
Ribosomal protein S6 kinase alpha-3 IC50 = 5.0 nM 8.3 Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPA... 26270416
Ribosomal protein S6 kinase alpha-3 IC50 = 5.0 nM 8.3 Inhibition of RSK2 (unknown origin) 30170943
Ribosomal protein S6 kinase alpha-1 IC50 = 6.0 nM 8.22 Inhibition of full length recombinant His-tagged human RSK1 expressed in baculov... 34496560
Ribosomal protein S6 kinase alpha-3 EC50 = 340.0 nM 6.47 Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as redu... 26270416
Ribosomal protein S6 kinase alpha-3 IC50 = 340.0 nM 6.47 Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane p... 30170943
MOLM-13 EC50 = 9710.0 nM 5.01 Antiproliferative activity against human MOLM13 assessed as reduction in cell vi... 31982240
MOLM-13 EC50 = 22000.0 nM 4.66 Antiproliferative activity against human MOLM13 assessed as reduction in cell vi... 31982240

Literature References

PubMed DOI Target Context # Activities
26270416 10.1021/acs.jmedchem.5b00450 Rattus norvegicus 3
31982240 10.1016/j.bmc.2019.115303 MOLM-13 3
30170943 10.1016/j.bmcl.2018.08.020 Ribosomal protein S6 kinase alpha-3 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
26270416 10.1021/acs.jmedchem.5b00450 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
35065234 10.1016/j.bmcl.2022.128565 HCC1806 1
35065234 10.1016/j.bmcl.2022.128565 Unchecked 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-3 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
26270416 10.1021/acs.jmedchem.5b00450 Liver microsome 1

Data from ChEMBL 36 via Core Engine