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Compound Detail

CHEMBL3104349

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O=C(N/N=C/c1ccccc1O)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3104349
Phase Preclinical
Structure Type MOL
InChI Key VGFRGRIZCNPEQC-CXUHLZMHSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

274.7
MW (Da)
2.81
ALogP
3
HBA
2
HBD
61.7
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 C14H11ClN2O2
MW 274.71
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.72

Activity Summary

IC50 8 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.48 6.48 333.0 3
T47D
CHEMBL614361
 IC50 6.21 6.21 615.0 1
HT-29
CHEMBL384
 IC50 6.02 6.02 950.0 1
A549
CHEMBL392
 IC50 5.62 5.62 2400.0 1
A2058
CHEMBL613503
 IC50 5.19 5.19 6500.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.02 5.02 9500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 333.0 nM 6.48 Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate asses... 24237195
Lysine-specific histone demethylase 1A IC50 = 333.0 nM 6.48 Inhibitor Screening Assay: The primary assay for compound inhibitory activity wa... -
Lysine-specific histone demethylase 1A IC50 = 333.0 nM 6.48 LSD1 Histone Demethylase Assay: The primary assay for compound inhibitory activi... -
T47D IC50 = 615.0 nM 6.21 Growth inhibition of human T47D cells after 96 hrs by ATPlite luminescence assay 24237195
HT-29 IC50 = 950.0 nM 6.02 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 38043489
A549 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human A549 cells assessed as reduction in cel... 38043489
A2058 IC50 = 6500.0 nM 5.19 Antiproliferative activity against human A2058 cells assessed as reduction in ce... 38043489
MIA PaCa-2 IC50 = 9500.0 nM 5.02 Antiproliferative activity against human MIA PaCa-2 cells assessed as reduction ... 38043489

Literature References

PubMed DOI Target Context # Activities
24237195 10.1021/jm400870h T47D 1
24237195 10.1021/jm400870h Lysine-specific histone demethylase 1A 1
38043489 10.1016/j.ejmech.2023.115999 A549 1
38043489 10.1016/j.ejmech.2023.115999 MIA PaCa-2 1
38043489 10.1016/j.ejmech.2023.115999 A2058 1
38043489 10.1016/j.ejmech.2023.115999 HT-29 1

Data from ChEMBL 36 via Core Engine