Compound Detail

CHEMBL4226772

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O=C1CCC(N2Cc3cc(CNC(=O)Nc4ccccc4)ccc3C2=O)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4226772
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPXMXQSBKKTDDF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.4

MW (Da)

1.77

ALogP

HBA

HBD

107.6

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.92

IC50 2 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.92	7.87	12.0	2
KG-1 CHEMBL612264	IC50	7.82	7.82	15.0	1
THLE-2 CHEMBL4296500	IC50	7.22	7.22	60.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	12.0	nM	7.92	Induction of CRL4/CRBN ubiquitin ligase-mediated GSPT1 degradation in human DF15...	28358507
Unchecked	EC50	=	15.0	nM	7.82	Induction of CRL4/CRBN ubiquitin ligase-mediated aiolos degradation in human DF1...	28358507
KG-1	IC50	=	15.0	nM	7.82	Antiproliferative activity against human KG-1 cells assessed as reduction in cel...	33591756
THLE-2	IC50	=	60.0	nM	7.22	Cytotoxicity against human THLE-2 cells assessed as cell viability incubated for...	33591756

PubMed	DOI	Target Context	# Activities
28358507	10.1021/acs.jmedchem.6b01911	Unchecked	4
33591756	10.1021/acs.jmedchem.0c01489	KG-1	1
33591756	10.1021/acs.jmedchem.0c01489	THLE-2	1
33591756	10.1021/acs.jmedchem.0c01489	Unchecked	1

Data from ChEMBL 36 via Core Engine