Compound Detail

CHEMBL1938900

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O=C(O)/C=C/C(=O)N(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1938900
Phase	Preclinical
Structure Type	MOL
InChI Key	FOJNYQXAAPCEPX-CCEZHUSRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.5

MW (Da)

4.32

ALogP

HBA

HBD

128.2

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 17 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific demethylase 6B CHEMBL1938211	IC50	5.51	4.94	3100.0	2
Lysine-specific demethylase 4A CHEMBL5896	IC50	5.48	5.4067	3300.0	3
Lysine-specific demethylase 4C CHEMBL6175	IC50	5.47	5.4367	3400.0	3
Unchecked CHEMBL612545	IC50	5.37	5.3	4300.0	2
Lysine-specific demethylase 4E CHEMBL1293226	IC50	5.23	5.23	5900.0	1
Histone lysine demethylase PHF8 CHEMBL1938212	IC50	5.0	5.0	10000.0	1
Hypoxia-inducible factor 1-alpha inhibitor CHEMBL5909	IC50	4.66	4.66	22000.0	1
Prolyl hydroxylase EGLN3 CHEMBL5705	IC50	4.51	4.51	31000.0	1
Prolyl hydroxylase EGLN2 CHEMBL3028	IC50	4.27	4.27	54000.0	1
Egl nine homolog 1 CHEMBL5697	IC50	4.08	4.08	83000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific demethylase 6B	IC50	=	3100.0	nM	5.51	Inhibition of recombinant 6xHis-tagged JMJD3 (unknown origin) expressed in Esche...	23725560
Lysine-specific demethylase 4A	IC50	=	3300.0	nM	5.48	Inhibition of JMJD2A (unknown origin)	23725560
Lysine-specific demethylase 4C	IC50	=	3400.0	nM	5.47	Inhibition of KDM4C	21955276
Lysine-specific demethylase 4C	IC50	=	3400.0	nM	5.47	Inhibition of N-terminal GST-fused human JMJD2C catalytic domain amino acid 1 to...	22975593
Lysine-specific demethylase 4A	IC50	=	4300.0	nM	5.37	Inhibition of KDM4A	21955276
Lysine-specific demethylase 4A	IC50	=	4300.0	nM	5.37	Inhibition of JMJD2A	22975593
Lysine-specific demethylase 4C	IC50	=	4300.0	nM	5.37	Inhibition of GST-tagged human JMJD2C (1 to 420 residues) using H3K9me3 peptide ...	-
Unchecked	IC50	=	4300.0	nM	5.37	Inhibition of KDM4 (unknown origin) measured by ESI-TOF MS assay	35838529
Unchecked	IC50	=	5900.0	nM	5.23	Inhibition of KDM4E	21955276
Lysine-specific demethylase 4E	IC50	=	5900.0	nM	5.23	Inhibition of JMJD2E	22975593
Histone lysine demethylase PHF8	IC50	=	10000.0	nM	5.0	Inhibition of KDM7B	21955276
Hypoxia-inducible factor 1-alpha inhibitor	IC50	=	22000.0	nM	4.66	Inhibition of FIH	21955276
Prolyl hydroxylase EGLN3	IC50	=	31000.0	nM	4.51	Inhibition of PHD3	21955276
Lysine-specific demethylase 6B	IC50	=	43000.0	nM	4.37	Inhibition of KDM6B	21955276
Prolyl hydroxylase EGLN2	IC50	=	54000.0	nM	4.27	Inhibition of PHD1	21955276
Egl nine homolog 1	IC50	=	83000.0	nM	4.08	Inhibition of PHD2	21955276

PubMed	DOI	Target Context	# Activities
22975593	10.1016/j.ejmech.2012.08.010	Lysine-specific demethylase 4A	1
35838529	10.1021/acs.jmedchem.2c00680	Unchecked	1
-	10.1039/C1MD00199J	Lysine-specific demethylase 4C	1
-	10.1039/C1MD00199J	Lysine-specific histone demethylase 1A	1
23725560	10.1021/jm3018628	Lysine-specific demethylase 4A	1
23725560	10.1021/jm3018628	Lysine-specific demethylase 6B	1
22975593	10.1016/j.ejmech.2012.08.010	NON-PROTEIN TARGET	1
22975593	10.1016/j.ejmech.2012.08.010	Lysine-specific demethylase 4C	1
22975593	10.1016/j.ejmech.2012.08.010	Lysine-specific demethylase 4E	1
21955276	10.1021/jm201048w	Lysine-specific demethylase 4A	1
21955276	10.1021/jm201048w	Prolyl hydroxylase EGLN3	1
21955276	10.1021/jm201048w	Histone lysine demethylase PHF8	1
21955276	10.1021/jm201048w	Lysine-specific demethylase 6B	1
21955276	10.1021/jm201048w	Prolyl hydroxylase EGLN2	1
21955276	10.1021/jm201048w	Hypoxia-inducible factor 1-alpha inhibitor	1
21955276	10.1021/jm201048w	Egl nine homolog 1	1
21955276	10.1021/jm201048w	Unchecked	1
21955276	10.1021/jm201048w	Lysine-specific demethylase 4C	1

Data from ChEMBL 36 via Core Engine