Compound Detail

CHEMBL3775867

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Cc1cc(C(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3775867
Phase	Preclinical
Structure Type	MOL
InChI Key	SXVDKQLIPBWXCB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

339.3

MW (Da)

2.70

ALogP

HBA

HBD

125.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H13N3O5
MW	339.31
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-1.48

Activity Summary

IC50 11 meas. best 7.19

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific demethylase 4C CHEMBL6175	IC50	7.19	5.6375	65.0	4
Lysine-specific demethylase 5B CHEMBL3774295	IC50	5.57	5.57	2700.0	1
Lysine-specific demethylase 3A CHEMBL1938209	IC50	5.24	5.24	5700.0	1
Lysine-specific demethylase 4D CHEMBL6138	IC50	5.04	5.04	9200.0	1
Lysine-specific demethylase 5A CHEMBL2424504	IC50	4.64	4.64	23000.0	1
Lysine-specific demethylase 6B CHEMBL1938211	IC50	4.51	4.51	31000.0	1
Lysine-specific demethylase 2A CHEMBL1938210	IC50	4.12	4.12	76000.0	1
Hypoxia-inducible factor 1-alpha inhibitor CHEMBL5909	IC50	3.33	3.33	473000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific demethylase 4C	IC50	=	65.0	nM	7.19	Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ...	26699912
Lysine-specific demethylase 5B	IC50	=	2700.0	nM	5.57	Inhibition of KDM5B (unknown origin) expressed in Escherichia coli using H3 (1 t...	26699912
Lysine-specific demethylase 4C	IC50	=	5000.0	nM	5.3	Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ...	26699912
Lysine-specific demethylase 4C	IC50	=	5500.0	nM	5.26	Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ...	26699912
Lysine-specific demethylase 3A	IC50	=	5700.0	nM	5.24	Inhibition of KDM3A (unknown origin) expressed in Escherichia coli using H3 (1 t...	26699912
Lysine-specific demethylase 4D	IC50	=	9200.0	nM	5.04	Inhibition of KDM4D (unknown origin) expressed in Escherichia coli using H3 (1 t...	26699912
Lysine-specific demethylase 4C	IC50	=	16000.0	nM	4.8	Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ...	26699912
Lysine-specific demethylase 5A	IC50	=	23000.0	nM	4.64	Inhibition of KDM5A (1 to 797 residues) (unknown origin) expressed in insect sf2...	26699912
Lysine-specific demethylase 6B	IC50	=	31000.0	nM	4.51	Inhibition of KDM6B (unknown origin) expressed in Escherichia coli using H3 (21 ...	26699912
Lysine-specific demethylase 2A	IC50	=	76000.0	nM	4.12	Inhibition of KDM2A (unknown origin) expressed in Escherichia coli using Biotin ...	26699912
Hypoxia-inducible factor 1-alpha inhibitor	IC50	=	473000.0	nM	3.33	Inhibition of N-terminal His6-tagged full-length FIH (unknown origin) expressed ...	26699912

Literature References

PubMed	DOI	Target Context	# Activities
26699912	10.1021/acs.jmedchem.5b01527	Unchecked	7
26699912	10.1021/acs.jmedchem.5b01527	Lysine-specific demethylase 4C	4
26699912	10.1021/acs.jmedchem.5b01527	Hypoxia-inducible factor 1-alpha inhibitor	1
26699912	10.1021/acs.jmedchem.5b01527	Lysine-specific demethylase 5A	1
26699912	10.1021/acs.jmedchem.5b01527	Lysine-specific demethylase 2A	1
26699912	10.1021/acs.jmedchem.5b01527	Lysine-specific demethylase 6B	1
26699912	10.1021/acs.jmedchem.5b01527	Lysine-specific demethylase 5B	1
26699912	10.1021/acs.jmedchem.5b01527	Lysine-specific demethylase 3A	1
26699912	10.1021/acs.jmedchem.5b01527	Lysine-specific demethylase 4D	1

Data from ChEMBL 36 via Core Engine