Compound Detail

CHEMBL3934996

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CCCCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3934996
Phase	Preclinical
Structure Type	MOL
InChI Key	GUNZRRNVUURMCE-KPDUGJHJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1119.4

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C49H90N20O10
MW	1119.39

Activity Summary

Kd 2 meas. best 6.85

IC50 1 meas. best 6.48

Ki 1 meas. best 7.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
N-lysine methyltransferase KMT5A CHEMBL1795176	Ki	7.3	7.3	50.0	1
Unchecked CHEMBL612545	Kd	6.85	6.735	140.0	2
N-lysine methyltransferase KMT5A CHEMBL1795176	IC50	6.48	6.48	330.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
N-lysine methyltransferase KMT5A	Ki	=	50.0	nM	7.3	Competitive inhibition of human SETD8 (186 to 352 residues) using biotin-labeled...	27994746
Unchecked	Kd	=	140.0	nM	6.85	Binding affinity to human His6-tagged SETD8 (192 to 352 residues) C302S mutant i...	27994746
Unchecked	Kd	=	240.0	nM	6.62	Binding affinity to human His6-tagged SETD8 (192 to 352 residues) C302S mutant i...	27994746
N-lysine methyltransferase KMT5A	IC50	=	330.0	nM	6.48	Inhibition of human SETD8 (186 to 352 residues) using biotin-labeled H4K20 (1 to...	27994746

Literature References

PubMed	DOI	Target Context	# Activities
27994746	10.1021/acsmedchemlett.6b00303	N-lysine methyltransferase KMT5A	3
27994746	10.1021/acsmedchemlett.6b00303	Unchecked	2

Data from ChEMBL 36 via Core Engine