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Compound Detail

CHEMBL3586090

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CC1(C)CN=C(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586090
Phase Preclinical
Structure Type MOL
InChI Key SFDROHXKTATJBI-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
3.80
ALogP
7
HBA
0
HBD
44.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20F3N5S2
MW 415.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.44

Activity Summary

IC50 8 meas. best 7.34
Kd 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin/Histone-lysine N-methyltransferase MLL
CHEMBL2093861
 Kd 7.66 7.66 22.0 1
Menin
CHEMBL1615381
 IC50 7.34 7.03 46.0 2
Menin/Histone-lysine N-methyltransferase MLL
CHEMBL2093861
 IC50 7.34 7.095 46.0 4
MV4-11
CHEMBL613835
 IC50 6.19 5.885 640.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin/Histone-lysine N-methyltransferase MLL Kd = 22.0 nM 7.66 Inhibition of menin-MLL1 interaction (unknown origin) 25987377
Menin IC50 = 46.0 nM 7.34 Inhibition of N-terminal thioredoxin His6-tagged full-length human menin express... 26288158
Menin/Histone-lysine N-methyltransferase MLL IC50 = 46.0 nM 7.34 Inhibition of full length human menin-MLL1 (4 to 43 residues) (unknown origin) p... 29456828
Menin/Histone-lysine N-methyltransferase MLL IC50 = 46.0 nM 7.34 Inhibition of human menin-MLL protein-protein interaction by fluorescence polari... 38367493
Menin/Histone-lysine N-methyltransferase MLL IC50 = 118.3 nM 6.93 Inhibition of full length human menin/FAM-tagged MLL1 (unknown origin) protein-p... 30713023
Menin/Histone-lysine N-methyltransferase MLL IC50 = 170.0 nM 6.77 Inhibition of human recombinant full length menin/MLL1 (unknown origin) interact... 27528435
Menin IC50 = 190.0 nM 6.72 Inhibition of FITC-labelled MLL1 binding to menin (unknown origin) after 120 min... 29775308
MV4-11 IC50 = 640.0 nM 6.19 Antiproliferative activity against human MV4-11 cells expressing MLL-AF4 after 7... 27528435
MV4-11 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human MV4-11 cells after 168 hrs by MTS assay 30713023

Literature References

PubMed DOI Target Context # Activities
25987377 10.1016/j.bmcl.2015.04.026 MV4-11 1
25987377 10.1016/j.bmcl.2015.04.026 Menin/Histone-lysine N-methyltransferase MLL 1
26288158 10.1021/acs.jmedchem.5b00975 Menin 1
29775308 10.1021/acs.jnatprod.8b00239 Menin 1
29456828 10.1039/C7MD00170C Menin/Histone-lysine N-methyltransferase MLL 1
30713023 10.1016/j.bmcl.2019.01.017 Lysine-specific histone demethylase 1A 1
30713023 10.1016/j.bmcl.2019.01.017 Menin/Histone-lysine N-methyltransferase MLL 1
30713023 10.1016/j.bmcl.2019.01.017 Amine oxidase [flavin-containing] A 1
30713023 10.1016/j.bmcl.2019.01.017 Amine oxidase [flavin-containing] B 1
30713023 10.1016/j.bmcl.2019.01.017 MV4-11 1
27528435 10.1016/j.bmcl.2016.07.074 K562 1
27528435 10.1016/j.bmcl.2016.07.074 MV4-11 1
27528435 10.1016/j.bmcl.2016.07.074 Menin/Histone-lysine N-methyltransferase MLL 1
38367493 10.1016/j.ejmech.2024.116226 Menin/Histone-lysine N-methyltransferase MLL 1

Data from ChEMBL 36 via Core Engine