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Compound Detail

CHEMBL4080018

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CN(C)[C@H]1CN([C@H]2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080018
Phase Preclinical
Structure Type MOL
InChI Key XAWMNFFOVCNWGF-OIBXWCBGSA-N
2
Targets
8
Activities
3
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
4.33
ALogP
3
HBA
0
HBD
11.4
PSA (Ų)
0.67
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 C24H28FN3
MW 377.51
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.44

Activity Summary

IC50 4 meas. best 6.54
Ki 3 meas. best 9.0
Kd 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polycomb protein EED
CHEMBL2189117
 Ki 9.0 8.3067 1.0 3
Polycomb protein EED
CHEMBL2189117
 Kd 8.0 8.0 10.0 1
Polycomb protein EED
CHEMBL2189117
 IC50 6.54 6.42 290.0 3
Pfeiffer
CHEMBL4296489
 IC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16666.67 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polycomb protein EED Ki = 1.0 nM 9.0 Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe ... 28926243
Polycomb protein EED Kd = 10.0 nM 8.0 Binding affinity to His tagged human EED (77 to 441 residues) expressed in Esche... 28926243
Polycomb protein EED Ki = 11.0 nM 7.96 Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) a... 28254486
Polycomb protein EED Ki = 11.0 nM 7.96 Binding affinity to GST-tagged EED (unknown origin) assessed as inhibition const... 35093670
Polycomb protein EED IC50 = 290.0 nM 6.54 Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylat... 28254486
Polycomb protein EED IC50 = 290.0 nM 6.54 Inhibition of GST-tagged EED in human G-401 cells assessed as inhibition of hist... 35093670
Polycomb protein EED IC50 = 660.0 nM 6.18 Inhibition of EED in human OCILY19 cells assessed as reduction in H3K27 trymethy... 28254486
Pfeiffer IC50 = 1100.0 nM 5.96 Antiproliferative activity against human Pfeiffer cells after 10 days by celltit... 28254486

Literature References

PubMed DOI Target Context # Activities
28254486 10.1016/j.bmcl.2017.02.030 Polycomb protein EED 3
28926243 10.1021/acs.jmedchem.7b00576 Polycomb protein EED 2
35093670 10.1016/j.ejmech.2022.114144 Polycomb protein EED 2
28254486 10.1016/j.bmcl.2017.02.030 Liver 1
28254486 10.1016/j.bmcl.2017.02.030 Pfeiffer 1
28254486 10.1016/j.bmcl.2017.02.030 No relevant target 1

Data from ChEMBL 36 via Core Engine