Compound Detail

CHEMBL4204744

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CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(C)C)C(=O)N(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4204744
Phase	Preclinical
Structure Type	MOL
InChI Key	BAXATASWAIVWLD-CBNPBTMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1129.5

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C56H96N12O10S
MW	1129.52

Activity Summary

Kd 2 meas. best 7.82

Ki 2 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein AF-9 CHEMBL4295761	Ki	8.0	8.0	10.0	1
Protein AF-9 CHEMBL4295761	Kd	7.82	7.82	15.0	1
Protein ENL CHEMBL4295801	Kd	7.24	7.24	57.0	1
Protein ENL CHEMBL4295801	Ki	7.2	7.2	63.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein AF-9	Ki	=	10.0	nM	8.0	Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 res...	30258537
Protein AF-9	Kd	=	15.0	nM	7.82	Binding affinity to MBP-tagged AF9 (unknown origin) (487 to 568 residues) expres...	30258537
Protein ENL	Kd	=	57.0	nM	7.24	Binding affinity to MBP-tagged ENL (unknown origin) (489 to 559 residues) expres...	30258537
Protein ENL	Ki	=	63.0	nM	7.2	Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 res...	30258537

Literature References

PubMed	DOI	Target Context	# Activities
30258537	10.1021/acsmedchemlett.8b00175	Protein AF-9	3
30258537	10.1021/acsmedchemlett.8b00175	Protein ENL	2
30258537	10.1021/acsmedchemlett.8b00175	Maltose/maltodextrin-binding periplasmic protein	1

Data from ChEMBL 36 via Core Engine