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Compound Detail

CHEMBL3401107

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Cc1ccc(-c2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(Nc3cccc(C(F)(F)F)c3)c2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401107
Phase Preclinical
Structure Type MOL
InChI Key YEQNUHCFWUDZRO-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

644.6
MW (Da)
5.71
ALogP
11
HBA
3
HBD
163.4
PSA (Ų)
0.13
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H23F3N10O2S
MW 644.64
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -2.36

Activity Summary

IC50 7 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.74 6.74 183.0 3
MCF7
CHEMBL387
 IC50 5.21 5.21 6120.0 1
MGC-803
CHEMBL3706566
 IC50 5.12 5.12 7580.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.02 4.755 9580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 183.0 nM 6.74 Inhibition of recombinant LSD1 (unknown origin) transfected in Escherichia coli ... 33581557
Lysine-specific histone demethylase 1A IC50 = 183.0 nM 6.74 Inhibition of full-length recombinant KDM1A (unknown origin) expressed in Escher... 35101649
Lysine-specific histone demethylase 1A IC50 = 183.0 nM 6.74 Inhibition of LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) usin... 33619958
MCF7 IC50 = 6120.0 nM 5.21 Anticancer activity against human MCF7 cells assessed as inhibition of prolifera... 25655718
MGC-803 IC50 = 7580.0 nM 5.12 Anticancer activity against human MGC803 cells assessed as inhibition of prolife... 25655718
NON-PROTEIN TARGET IC50 = 9580.0 nM 5.02 Anticancer activity against mouse B16F10 cells assessed as inhibition of prolife... 25655718
NON-PROTEIN TARGET IC50 = 32290.0 nM 4.49 Anticancer activity against human EC109 cells assessed as inhibition of prolifer... 25655718

Literature References

PubMed DOI Target Context # Activities
25655718 10.1016/j.bmcl.2014.12.087 NON-PROTEIN TARGET 2
25655718 10.1016/j.bmcl.2014.12.087 MCF7 1
25655718 10.1016/j.bmcl.2014.12.087 MGC-803 1
29975529 10.1021/acs.jmedchem.8b00335 ATP-dependent translocase ABCB1 1
29975529 10.1021/acs.jmedchem.8b00335 SW620/AD300 1
29975529 10.1021/acs.jmedchem.8b00335 SW-620 1
33581557 10.1016/j.ejmech.2021.113254 Lysine-specific histone demethylase 1A 1
35101649 10.1016/j.ejmech.2022.114143 Lysine-specific histone demethylase 1A 1
35101649 10.1016/j.ejmech.2022.114143 Amine oxidase [flavin-containing] A 1
35101649 10.1016/j.ejmech.2022.114143 Amine oxidase [flavin-containing] B 1
33619958 10.1021/acs.jmedchem.0c02176 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine