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Compound Detail

CHEMBL4436792

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N/C(=N\O)c1cccc(/C=C/c2ccnc(-c3cc(F)ccc3O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436792
Phase Preclinical
Structure Type MOL
InChI Key AJXYGYQSEVLLRJ-SNAWJCMRSA-N
4
Targets
8
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.86
ALogP
4
HBA
3
HBD
91.7
PSA (Ų)
0.29
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 C20H16FN3O2
MW 349.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.53

Activity Summary

IC50 7 meas. best 6.55
Kd 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.55 6.55 280.0 4
Lysine-specific histone demethylase 1A
CHEMBL6136
 Kd 5.26 5.26 5490.0 1
THP-1
CHEMBL614245
 IC50 5.24 5.24 5760.0 1
MV4-11
CHEMBL613835
 IC50 5.13 5.13 7490.0 1
MOLM-13
CHEMBL3706572
 IC50 5.08 5.08 8340.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.82 10'3/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 283.0 nM 6.55 Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL... 30448189
Lysine-specific histone demethylase 1A IC50 = 283.0 nM 6.55 Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed ... 33957387
Lysine-specific histone demethylase 1A IC50 = 283.0 nM 6.55 Inhibition of LSD1 (unknown origin) 34915312
Lysine-specific histone demethylase 1A IC50 = 280.0 nM 6.55 Inhibition of human LSD1 (unknown orgin) 34107385
Lysine-specific histone demethylase 1A Kd = 5490.0 nM 5.26 Binding affinity to full length LSD1 (unknown origin) expressed in Escherichia c... 30448189
THP-1 IC50 = 5760.0 nM 5.24 Antiproliferative activity against human THP1 cells after 8 days by MTS assay 30448189
MV4-11 IC50 = 7490.0 nM 5.13 Antiproliferative activity against human MV4-11 cells after 8 days by MTS assay 30448189
MOLM-13 IC50 = 8340.0 nM 5.08 Antiproliferative activity against human MOLM13 cells after 8 days by MTS assay 30448189

Literature References

PubMed DOI Target Context # Activities
30448189 10.1016/j.bmc.2018.10.037 Lysine-specific histone demethylase 1A 11
30448189 10.1016/j.bmc.2018.10.037 THP-1 4
30448189 10.1016/j.bmc.2018.10.037 Amine oxidase [flavin-containing] A 1
30448189 10.1016/j.bmc.2018.10.037 Amine oxidase [flavin-containing] B 1
30448189 10.1016/j.bmc.2018.10.037 MOLM-13 1
30448189 10.1016/j.bmc.2018.10.037 MV4-11 1
33957387 10.1016/j.ejmech.2021.113453 Lysine-specific histone demethylase 1A 1
33957387 10.1016/j.ejmech.2021.113453 Histone deacetylase 1 1
33957387 10.1016/j.ejmech.2021.113453 MGC-803 1
34915312 10.1016/j.ejmech.2021.114042 Lysine-specific histone demethylase 1A 1
34915312 10.1016/j.ejmech.2021.114042 Histone deacetylase 1 1
34915312 10.1016/j.ejmech.2021.114042 Histone deacetylase 2 1
34107385 10.1016/j.ejmech.2021.113588 Histone deacetylase 1 1
34107385 10.1016/j.ejmech.2021.113588 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine