Compound Detail

CHEMBL4250070

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CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)C(=O)c1c(O)ccc(O)c1C4=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4250070
Phase	Preclinical
Structure Type	MOL
InChI Key	YYSOKJHWPBEEQP-MWVYOKBESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.6

MW (Da)

6.80

ALogP

HBA

HBD

74.6

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
IGR-1 CHEMBL1075479	IC50	4.64	4.64	23000.0	1
Unchecked CHEMBL612545	IC50	4.64	4.555	23000.0	2
P338 CHEMBL614137	IC50	4.31	4.31	49000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	23000.0	nM	4.64	Cytotoxicity against mouse J744 cells assessed as reduction in cell viability af...	29605809
IGR-1	IC50	=	23000.0	nM	4.64	Cytotoxicity against human IGR-1 cells assessed as reduction in cell viability a...	29605809
Unchecked	IC50	=	34000.0	nM	4.47	Cytotoxicity against bovine GM07373 cells assessed as reduction in cell viabilit...	29605809
P338	IC50	=	49000.0	nM	4.31	Cytotoxicity against mouse P338 cells assessed as reduction in cell viability af...	29605809

PubMed	DOI	Target Context	# Activities
29605809	10.1016/j.ejmech.2018.03.057	Unchecked	2
29605809	10.1016/j.ejmech.2018.03.057	IGR-1	1
29605809	10.1016/j.ejmech.2018.03.057	P338	1

Data from ChEMBL 36 via Core Engine