Compound Detail

CHEMBL4205183

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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4205183
Phase	Preclinical
Structure Type	MOL
InChI Key	PNFAFGDVJIWRPA-PYORPRSRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1576.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C75H109N21O15S
MW	1576.90

Activity Summary

IC50 2 meas. best 7.66

Kd 1 meas. best 8.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific demethylase 4A CHEMBL5896	Kd	8.43	8.43	3.7	1
Lysine-specific demethylase 4C CHEMBL6175	IC50	7.66	7.66	22.0	1
Lysine-specific demethylase 4A CHEMBL5896	IC50	7.37	7.37	43.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific demethylase 4A	Kd	=	3.7	nM	8.43	Binding affinity to biotinylated-KDM4A (unknown origin) at 300 nM by bio-layer i...	29402611
Lysine-specific demethylase 4C	IC50	=	22.0	nM	7.66	Inhibition of KDM4C (unknown origin) expressed in Escherichia coli using biotiny...	29402611
Lysine-specific demethylase 4A	IC50	=	43.0	nM	7.37	Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotiny...	29402611

Literature References

PubMed	DOI	Target Context	# Activities
29402611	10.1016/j.bmc.2018.01.013	Lysine-specific demethylase 4A	3
29402611	10.1016/j.bmc.2018.01.013	ADMET	1
29402611	10.1016/j.bmc.2018.01.013	Lysine-specific demethylase 4C	1

Data from ChEMBL 36 via Core Engine