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Compound Detail

CHEMBL4104741

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CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104741
Phase Preclinical
Structure Type MOL
InChI Key REVJNSVNICWODC-KIDMSAQOSA-N
5
Targets
21
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

486.7
MW (Da)
2.92
ALogP
5
HBA
0
HBD
47.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H35FN4O2S
MW 486.66
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.03

Activity Summary

IC50 13 meas. best 8.74
Kd 4 meas. best 8.82
Ki 4 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polycomb protein EED
CHEMBL2189117
 Ki 9.52 9.4767 0.3 3
Unchecked
CHEMBL612545
 Ki 9.4 9.4 0.4 1
Polycomb protein EED
CHEMBL2189117
 Kd 8.82 8.79 1.5 4
EZH2/SUZ12/EED complex
CHEMBL3137286
 IC50 8.74 8.245 1.8 2
Polycomb protein EED
CHEMBL2189117
 IC50 8.32 7.4233 4.8 6
KARPAS-422
CHEMBL2366368
 IC50 7.2 7.2 62.9 1
Pfeiffer
CHEMBL4296489
 IC50 7.16 7.16 69.0 2
Unchecked
CHEMBL612545
 IC50 7.05 6.73 90.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polycomb protein EED Ki = 0.3 nM 9.52 Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe ... 28926243
Polycomb protein EED Ki = 0.31 nM 9.51 Displacement of OG(488) labeled probe from GST-tagged EED (unknown origin) incub... 33283516
Polycomb protein EED Ki = 0.4 nM 9.4 Affinity Biochemical interaction: (TR-FRET) EUB0000219b EED -
Unchecked Ki = 0.4 nM 9.4 Inhibition of PRC2 (unknown origin) after 70 mins in presence of [3H]SAM by TopC... 28478342
Polycomb protein EED Kd = 1.5 nM 8.82 Binding affinity to EED (unknown origin) assessed as dissociation constant by SP... 35224495
Polycomb protein EED Kd = 1.5 nM 8.82 Binding affinity to EED (unknown origin) assessed as dissociation constant by SP... 34351144
Polycomb protein EED Kd = 1.5 nM 8.82 Binding affinity to EED (unknown origin) by surface plasmon resonance analysis 33283516
EZH2/SUZ12/EED complex IC50 = 1.8 nM 8.74 Inhibition of EZH2-EED-SUZ12 (unknown origin) complex assessed as nucleosome met... 34351144
Polycomb protein EED Kd = 2.0 nM 8.7 Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay 28926243
Polycomb protein EED IC50 = 4.8 nM 8.32 Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-t... 34613724
Polycomb protein EED IC50 = 7.0 nM 8.15 Inhibition of GST-tagged EED (unknown origin) after 1 hr by OG(488) as probe-bas... 28478342
EZH2/SUZ12/EED complex IC50 = 18.0 nM 7.75 Inhibition of PRC2 complex of EZH2-EED-SUZ12 (unknown origin) using human nucleo... 35224495
Polycomb protein EED IC50 = 32.0 nM 7.5 Affinity On-target Cellular interaction: (AlphaLISA, G401 cells) EUB0000219b EED -
KARPAS-422 IC50 = 62.9 nM 7.2 Growth inhibition of human KARPAS-422 cells assessed as cell growth incubated fo... 34613724
Pfeiffer IC50 = 69.0 nM 7.16 Antiproliferative activity against human Pfeiffer cells incubated for 10 days by... 33283516
Pfeiffer IC50 = 69.0 nM 7.16 Growth inhibition of human Pfeiffer cells incubated for 10 days by WST8 assay 32580550
Polycomb protein EED IC50 = 78.0 nM 7.11 Affinity On-target Cellular interaction: (AlphaLISA, OCILY19 cells) EUB0000219b ... -
Polycomb protein EED IC50 = 90.0 nM 7.05 Affinity On-target Cellular interaction: (Inhibition of histone H3K27me3 methyla... -
Unchecked IC50 = 90.0 nM 7.05 Inhibition of H3K27me3 methylation in human RD cell incubated for 72 hrs 34351144
Unchecked IC50 = 390.0 nM 6.41 Inhibition of H3K27me2 methylation in human RD cell incubated for 72 hrs 34351144

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5058564 U2OS 10
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
28926243 10.1021/acs.jmedchem.7b00576 Polycomb protein EED 4
- 10.6019/CHEMBL5723379 Polycomb protein EED 4
- 10.6019/CHEMBL5058564 HEK-293T 4
- 10.6019/CHEMBL5058564 Fibroblast 3
34351144 10.1021/acs.jmedchem.1c00226 Polycomb protein EED 2
34351144 10.1021/acs.jmedchem.1c00226 Unchecked 2
35224495 10.1039/d1md00274k Polycomb protein EED 2
33283516 10.1021/acs.jmedchem.0c01344 Pfeiffer 2
33283516 10.1021/acs.jmedchem.0c01344 Polycomb protein EED 2
32580550 10.1021/acs.jmedchem.0c00479 Pfeiffer 2
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1
34613724 10.1021/acs.jmedchem.1c01059 Polycomb protein EED 1
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5724564 Hepatocyte spheroids 1

Data from ChEMBL 36 via Core Engine