Compound Detail

CHEMBL3775237

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O=C(O)c1ccncc1NCc1ccco1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3775237
Phase	Preclinical
Structure Type	MOL
InChI Key	ZNWWSWJQMFNZDV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

218.2

MW (Da)

1.98

ALogP

HBA

HBD

75.4

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H10N2O3
MW	218.21
Aromatic Rings	2
Heavy Atoms	16
NP-Likeness	-1.30

Activity Summary

IC50 11 meas. best 7.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific demethylase 4E CHEMBL1293226	IC50	7.4	7.4	39.8	1
Lysine-specific demethylase 5C CHEMBL2163176	IC50	7.1	6.1	79.0	3
Lysine-specific demethylase 4D CHEMBL6138	IC50	7.1	7.05	79.0	2
Lysine-specific demethylase 4C CHEMBL6175	IC50	7.1	6.4333	79.0	3
Lysine-specific demethylase 4A CHEMBL5896	IC50	7.0	7.0	100.0	1
Lysine-specific demethylase 6B CHEMBL1938211	IC50	4.9	4.9	12589.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific demethylase 4E	IC50	=	39.81	nM	7.4	Inhibition of KDM4E (unknown origin) using H3K9Me3 peptide as substrate assessed...	26771107
Lysine-specific demethylase 4C	IC50	=	79.43	nM	7.1	Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed...	26771107
Lysine-specific demethylase 4C	IC50	=	79.0	nM	7.1	Inhibition of KDM4C (unknown origin) measured by RapidFire mass spectrometry (RF...	35838529
Lysine-specific demethylase 4D	IC50	=	79.0	nM	7.1	Inhibition of KDM4D (unknown origin) measured by RapidFire mass spectrometry (RF...	35838529
Lysine-specific demethylase 5C	IC50	=	79.0	nM	7.1	Inhibition of KDM5C (unknown origin) measured by RapidFire mass spectrometry (RF...	35838529
Lysine-specific demethylase 4D	IC50	=	100.0	nM	7.0	Inhibition of human KDM4D (11 to 341 residues) using H3K9Me3 peptide as substrat...	26771107
Lysine-specific demethylase 4A	IC50	=	100.0	nM	7.0	Inhibition of KDM4A (unknown origin) using H3K9Me3 peptide as substrate assessed...	26771107
Lysine-specific demethylase 5C	IC50	=	100.0	nM	7.0	Inhibition of KDM5C catalytic domain (1 to 764 residues) (unknown origin) expres...	26771107
Lysine-specific demethylase 4C	IC50	=	7943.28	nM	5.1	Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells ...	26771107
Lysine-specific demethylase 6B	IC50	=	12589.25	nM	4.9	Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 pep...	26771107
Lysine-specific demethylase 5C	IC50	=	63095.73	nM	4.2	Inhibition of full length human HALO-tagged KDM5C1 expressed in human U2OS cells...	26771107

Literature References

PubMed	DOI	Target Context	# Activities
26771107	10.1021/acs.jmedchem.5b01537	Lysine-specific demethylase 4C	3
26771107	10.1021/acs.jmedchem.5b01537	Lysine-specific demethylase 5C	2
26771107	10.1021/acs.jmedchem.5b01537	Lysine-specific demethylase 6B	1
26771107	10.1021/acs.jmedchem.5b01537	Lysine-specific demethylase 4D	1
26771107	10.1021/acs.jmedchem.5b01537	Prolyl hydroxylase EGLN3	1
26771107	10.1021/acs.jmedchem.5b01537	Lysine-specific demethylase 4A	1
26771107	10.1021/acs.jmedchem.5b01537	Lysine-specific demethylase 4E	1
26771107	10.1021/acs.jmedchem.5b01537	Solute carrier organic anion transporter family member 1B1	1
35838529	10.1021/acs.jmedchem.2c00680	Lysine-specific demethylase 4C	1
35838529	10.1021/acs.jmedchem.2c00680	Lysine-specific demethylase 4D	1
35838529	10.1021/acs.jmedchem.2c00680	Lysine-specific demethylase 5C	1
35838529	10.1021/acs.jmedchem.2c00680	No relevant target	1

Data from ChEMBL 36 via Core Engine