Compound Detail

CHEMBL4470094

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Cc1ccc(C2=N[C@@H](CC(=O)Nc3ccc(OCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4470094
Phase	Preclinical
Structure Type	MOL
InChI Key	MRAJBTJUJCSFDJ-NWDJCJOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

903.0

MW (Da)

5.43

ALogP

HBA

HBD

204.7

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SET-2 CHEMBL4523566	IC50	7.84	7.84	14.5	1
Unchecked CHEMBL612545	IC50	7.8	7.195	16.0	2
Z-138 CHEMBL4483276	IC50	6.49	6.49	327.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SET-2	IC50	=	14.5	nM	7.84	Induction of apoptosis in human SET2 cells after 48 hrs by Annexin-V/propidium i...	30542529
Unchecked	IC50	=	16.0	nM	7.8	Induction of apoptosis in human Mino cells after 48 hrs by Annexin-V/propidium i...	30542529
Unchecked	IC50	=	256.0	nM	6.59	Induction of apoptosis in human UKE1 cells after 48 hrs by Annexin-V/propidium i...	30542529
Z-138	IC50	=	327.0	nM	6.49	Induction of apoptosis in human ibrutinib-resistant Z138 cells after 48 hrs by A...	30542529

PubMed	DOI	Target Context	# Activities
30542529	10.1039/C8MD00198G	Unchecked	2
30542529	10.1039/C8MD00198G	Bromodomain-containing protein 4	2
30542529	10.1039/C8MD00198G	Z-138	1
30542529	10.1039/C8MD00198G	SET-2	1

Data from ChEMBL 36 via Core Engine