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Compound Detail

CHEMBL4847762

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CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4847762
Phase Preclinical
Structure Type MOL
InChI Key AKIWNIFILVQHOB-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
4.80
ALogP
6
HBA
2
HBD
87.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F2N4O3
MW 404.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 IC50 8.02 8.02 9.5 1
TE-10
CHEMBL2366308
 IC50 6.24 6.125 569.7 2

Pharmacokinetic Data

Parameter Value Units Species
CL 67.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 9.446 nM Rattus norvegicus
T1/2 0.92 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-6 IC50 = 9.5 nM 8.02 Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and... 34496560
TE-10 IC50 = 569.7 nM 6.24 Antiproliferative activity against human TE-10 cells assessed as inhibition of c... 34496560
TE-10 IC50 = 983.3 nM 6.01 Inhibition of cell invasion in human TE-10 cells measured after 24 hrs by Giemsa... 34496560

Literature References

PubMed DOI Target Context # Activities
34496560 10.1021/acs.jmedchem.1c00969 ADMET 10
34496560 10.1021/acs.jmedchem.1c00969 TE-10 7
34496560 10.1021/acs.jmedchem.1c00969 Ribosomal protein S6 kinase alpha-6 5
34496560 10.1021/acs.jmedchem.1c00969 Ribosomal protein S6 kinase alpha-3 4
34496560 10.1021/acs.jmedchem.1c00969 Ribosomal protein S6 kinase alpha-2 4
34496560 10.1021/acs.jmedchem.1c00969 Ribosomal protein S6 kinase alpha-1 3
34496560 10.1021/acs.jmedchem.1c00969 Unchecked 2

Data from ChEMBL 36 via Core Engine