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Compound Detail

CHEMBL3786952

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Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786952
Phase Preclinical
Structure Type MOL
InChI Key PSOBPHXKKHPWMU-UHFFFAOYSA-N
12
Targets
28
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

343.8
MW (Da)
3.51
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClN3O3
MW 343.77
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.47

Activity Summary

IC50 27 meas. best 8.7
EC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 8.7 7.8 2.0 3
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 7.89 6.595 13.0 2
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 7.46 6.5338 35.0 8
Lysine-specific demethylase 2B
CHEMBL3779760
 IC50 7.26 6.6057 55.0 7
Lysine-specific demethylase 5A/5B
CHEMBL4296073
 EC50 7.05 7.05 90.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 7.0 7.0 99.0 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 6.96 6.96 110.0 1
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 6.8 6.8 160.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 6.77 6.77 170.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 6.09 6.09 820.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 5.64 5.64 2300.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 5.64 5.64 2300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 44000.0 ng.hr.mL-1 Mus musculus
CL 2.1 mL.min-1.kg-1 Mus musculus
F 55.0 % Mus musculus
Vd 0.16 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 2.0 nM 8.7 Inhibition of KDM5B (unknown origin) preincubated with enzyme 29627262
Lysine-specific demethylase 5B IC50 = 2.0 nM 8.7 Inhibition of full length human KDM5B expressed in baculovirus expression system... 36112701
Lysine-specific demethylase 5A IC50 = 13.0 nM 7.89 Inhibition of KDM5A (unknown origin) preincubated with enzyme 29627262
Lysine-specific demethylase 4C IC50 = 35.0 nM 7.46 Inhibition of KDM4C (unknown origin) preincubated with enzyme 29627262
Lysine-specific demethylase 4C IC50 = 55.0 nM 7.26 Activity Assay: The ability of test compounds to inhibit the activity of JMJD2C ... -
Lysine-specific demethylase 2B IC50 = 55.0 nM 7.26 Activity Assay: The ability of test compounds to inhibit the activity of FBXL10 ... -
Lysine-specific demethylase 5A/5B EC50 = 90.0 nM 7.05 Inhibition of KDM5A/KDM5B in human ZR-75-1 cells assessed as increase in H3K4me3... 29627262
Lysine-specific demethylase 4C IC50 = 100.0 nM 7.0 Inhibition of recombinant human N-terminal GST-tagged KDM4C (2 to 372 residues) ... 26710088
Lysine-specific demethylase 2B IC50 = 100.0 nM 7.0 Inhibition of recombinant human C-terminal FLAG-tagged KDM2B (1 to 650 residues)... 26710088
Lysine-specific demethylase 4A IC50 = 99.0 nM 7.0 Inhibition of KDM4A (unknown origin) 29627262
Lysine-specific demethylase 4C IC50 = 100.0 nM 7.0 Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues)... -
Lysine-specific demethylase 2B IC50 = 100.0 nM 7.0 Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues... -
Lysine-specific demethylase 4D IC50 = 110.0 nM 6.96 Inhibition of KDM4D (unknown origin) 29627262
Lysine-specific demethylase 4E IC50 = 160.0 nM 6.8 Inhibition of KDM4E (unknown origin) 29627262
Lysine-specific demethylase 4B IC50 = 170.0 nM 6.77 Inhibition of KDM4B (unknown origin) 29627262
Lysine-specific demethylase 4C IC50 = 550.0 nM 6.26 JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C wa... -
Lysine-specific demethylase 2B IC50 = 550.0 nM 6.26 FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 wa... -
Lysine-specific demethylase 4C IC50 = 550.0 nM 6.26 JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C wa... -
Lysine-specific demethylase 2B IC50 = 550.0 nM 6.26 FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 wa... -
Lysine-specific demethylase 4C IC50 = 550.0 nM 6.26 In Vitro Enzyme Inhibition Assay: The ability of test compounds to inhibit the a... -

Literature References

PubMed DOI Target Context # Activities
29627262 10.1016/j.bmcl.2018.03.083 Mus musculus 7
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 5B 2
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 5A 2
29627262 10.1016/j.bmcl.2018.03.083 ADMET 2
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 5A/5B 2
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 4C 1
29627262 10.1016/j.bmcl.2018.03.083 Unchecked 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 6B 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 4E 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 4D 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 4B 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 4A 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 3A 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 2B 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 2A 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific histone demethylase 1A 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 4C 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 5B 1
29627262 10.1016/j.bmcl.2018.03.083 Lysine-specific demethylase 5A 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 2B 1

Data from ChEMBL 36 via Core Engine