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Compound Detail

CHEMBL1982368

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Clc1ccc(N/N=C(\c2ccccc2)c2ccccn2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1982368
Phase Preclinical
Structure Type MOL
InChI Key YHHFKWKMXWRVTJ-OQKWZONESA-N
13
Targets
25
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.8
MW (Da)
3.99
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13ClN4
MW 308.77
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.62

Activity Summary

IC50 23 meas. best 6.64
EC50 2 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 6.64 6.6267 230.0 3
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 6.54 6.5033 290.0 3
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 6.54 6.54 290.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 6.54 6.54 290.0 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 6.54 6.54 290.0 2
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.54 6.27 290.0 2
Methylcytosine dioxygenase TET1
CHEMBL4523402
 EC50 6.36 6.36 436.5 2
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 6.1 6.085 794.3 2
Methylcytosine dioxygenase TET2
CHEMBL4523344
 IC50 5.52 5.52 3019.9 1
Unchecked
CHEMBL612545
 IC50 5.45 5.45 3548.1 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 5.3 5.3 5000.0 3
Methylcytosine dioxygenase TET1
CHEMBL4523402
 IC50 5.13 5.13 7413.1 1
Methylcytosine dioxygenase TET3
CHEMBL4879414
 IC50 5.01 5.01 9772.4 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 4.38 4.38 42000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5A IC50 = 230.0 nM 6.64 Inhibition of KDM5A (unknown origin) measured by ELISA assay 35838529
Lysine-specific demethylase 5A IC50 = 230.0 nM 6.64 Inhibition of KDM5A (unknown origin ) by TR-FRET assay 34555614
Lysine-specific demethylase 5A IC50 = 251.19 nM 6.6 Inhibition of KDM5A (unknown origin) by alpha screen assay 26682034
Lysine-specific demethylase 4D IC50 = 290.0 nM 6.54 Inhibition of KDM4D (unknown origin) 34237635
Lysine-specific demethylase 4A IC50 = 290.0 nM 6.54 Inhibition of human KDM4A (1 to 350 residues) measured by ELISA assay 35838529
Lysine-specific demethylase 4B IC50 = 290.0 nM 6.54 Inhibition of KDM4B (unknown origin) measured by ELISA assay 35838529
Lysine-specific demethylase 4C IC50 = 290.0 nM 6.54 Inhibition of KDM4C (unknown origin) measured by ELISA assay 35838529
Lysine-specific demethylase 4D IC50 = 290.0 nM 6.54 Inhibition of His-tagged human KDM4D (1 to 350 residues) measured by ELISA assay 35838529
Lysine-specific demethylase 4E IC50 = 290.0 nM 6.54 Inhibition of N-terminal His6-tagged human KDM4E (1 to 337 residues) measured by... 35838529
Lysine-specific demethylase 4E IC50 = 316.23 nM 6.5 Inhibition of KDM4E (unknown origin) 26682034
Lysine-specific demethylase 4E IC50 = 340.0 nM 6.47 Inhibition of KDM4E (unknown origin ) by TR-FRET assay 34555614
Methylcytosine dioxygenase TET1 EC50 = 440.0 nM 6.36 Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG/C-terminal GFP tagged ... 38294854
Methylcytosine dioxygenase TET1 EC50 = 436.52 nM 6.36 Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG/C-terminal GFP tagged ... 38294854
Lysine-specific demethylase 6B IC50 = 794.33 nM 6.1 Inhibition of KDM6B (unknown origin) 26682034
Lysine-specific demethylase 6B IC50 = 860.0 nM 6.07 Inhibition of KDM6B (unknown origin ) by TR-FRET assay 34555614
Lysine-specific demethylase 4C IC50 = 1000.0 nM 6.0 Inhibition of KDM4C (unknown origin) 26682034
Methylcytosine dioxygenase TET2 IC50 = 3019.95 nM 5.52 Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 resid... 38294854
Unchecked IC50 = 3548.13 nM 5.45 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Lysine-specific demethylase 5B IC50 = 5000.0 nM 5.3 Inhibition of KDM5B (1 to 755 residues) (unknown origin) 30343192
Lysine-specific demethylase 5B IC50 = 5000.0 nM 5.3 Inhibition of KDM5B (unknown origin) 32883639

Literature References

PubMed DOI Target Context # Activities
33691794 10.1186/s13148-021-01037-1 A549 4
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET1 3
38294854 10.1021/acs.jmedchem.3c01820 Unchecked 3
38294854 10.1021/acs.jmedchem.3c01820 U2OS 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
30343192 10.1016/j.ejmech.2018.10.040 MDA-MB-231 1
35838529 10.1021/acs.jmedchem.2c00680 Lysine-specific demethylase 4E 1
35838529 10.1021/acs.jmedchem.2c00680 Lysine-specific demethylase 4D 1
35838529 10.1021/acs.jmedchem.2c00680 Lysine-specific demethylase 4B 1
35838529 10.1021/acs.jmedchem.2c00680 Lysine-specific demethylase 4A 1
34237635 10.1016/j.ejmech.2021.113662 Lysine-specific demethylase 4D 1
30343192 10.1016/j.ejmech.2018.10.040 Unchecked 1
26682034 10.1039/c4md00291a Lysine-specific demethylase 4C 1
30343192 10.1016/j.ejmech.2018.10.040 Lysine-specific demethylase 5C 1
30343192 10.1016/j.ejmech.2018.10.040 Lysine-specific demethylase 5B 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
26682034 10.1039/c4md00291a Lysine-specific demethylase 6B 1
26682034 10.1039/c4md00291a Lysine-specific demethylase 5A 1

Data from ChEMBL 36 via Core Engine