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Compound Detail

CHEMBL3785164

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Cc1ccsc1C(NC(=O)c1ccccc1)c1cc(Cl)c2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785164
Phase Preclinical
Structure Type MOL
InChI Key YNQCLJVWTGPRRD-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
5.48
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17ClN2O2S
MW 408.91
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.29

Activity Summary

IC50 8 meas. best 5.3
EC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 5.3 5.3 5000.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 5.3 5.3 5000.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 EC50 5.05 4.985 9000.0 2
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 4.47 4.47 34000.0 1
Egl nine homolog 1
CHEMBL5697
 IC50 4.02 4.02 96000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4E IC50 = 5000.0 nM 5.3 Inhibition of KDM4E (unknown origin) preincubated for 15 mins followed by histon... 26710088
Lysine-specific demethylase 4C IC50 = 5000.0 nM 5.3 Inhibition of KDM4C (unknown origin) preincubated for 15 mins followed by histon... 26710088
Lysine-specific demethylase 4A EC50 = 9000.0 nM 5.05 Inhibition of full-length FLAG-tagged KDM4A (unknown origin) expressed in human ... 26710088
Lysine-specific demethylase 4A EC50 = 12000.0 nM 4.92 Inhibition of KDM4A in human MCF7 cells assessed as increase in H3K9me3 level af... 26710088
Lysine-specific demethylase 2A IC50 = 34000.0 nM 4.47 Inhibition of KDM2A (unknown origin) preincubated for 15 mins followed by histon... 26710088
Egl nine homolog 1 IC50 = 96000.0 nM 4.02 Inhibition of PHD2 (unknown origin) preincubated for 15 mins followed by histone... 26710088
Egl nine homolog 1 IC50 = 96000.0 nM 4.02 Inhibition of recombinant human PHD2 using 2OG as substrate and Fe2 as co-factor... 30737136

Literature References

PubMed DOI Target Context # Activities
26710088 10.1021/acs.jmedchem.5b01758 Unchecked 11
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 4A 2
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 4E 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 2A 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 3A 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 5C 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 6B 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 4C 1
26710088 10.1021/acs.jmedchem.5b01758 Egl nine homolog 1 1
30737136 10.1016/j.bmc.2019.01.018 Prolyl 4-hydroxylase 1
30737136 10.1016/j.bmc.2019.01.018 Egl nine homolog 1 1

Data from ChEMBL 36 via Core Engine