Compound Detail

CHEMBL4211204

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CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1CC1CCCCC1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4211204
Phase	Preclinical
Structure Type	MOL
InChI Key	FNDMXKNPADTRQS-ABMZEFHLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

886.2

MW (Da)

4.99

ALogP

HBA

HBD

200.9

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.09

Ki 2 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein AF-9 CHEMBL4295761	Ki	7.89	7.89	13.0	1
Protein AF-9 CHEMBL4295761	IC50	7.09	7.09	82.0	1
Protein ENL CHEMBL4295801	Ki	7.0	7.0	101.0	1
Protein ENL CHEMBL4295801	IC50	6.37	6.37	427.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein AF-9	Ki	=	13.0	nM	7.89	Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 res...	30258537
Protein AF-9	IC50	=	82.0	nM	7.09	Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 res...	30258537
Protein ENL	Ki	=	101.0	nM	7.0	Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 res...	30258537
Protein ENL	IC50	=	427.0	nM	6.37	Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 res...	30258537

PubMed	DOI	Target Context	# Activities
30258537	10.1021/acsmedchemlett.8b00175	Protein AF-9	2
30258537	10.1021/acsmedchemlett.8b00175	Protein ENL	2
30258537	10.1021/acsmedchemlett.8b00175	Unchecked	1

Data from ChEMBL 36 via Core Engine