Compound Detail

CHEMBL405105

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COC(=O)C(COCCNC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O)OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL405105
Phase	Preclinical
Structure Type	MOL
InChI Key	PMXNIFYJIZRANG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

731.7

MW (Da)

-0.25

ALogP

HBA

HBD

253.9

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mus musculus CHEMBL375	IC50	10.0	10.0	0.1	1
CHO CHEMBL613853	IC50	10.0	9.65	0.1	2
Unchecked CHEMBL612545	IC50	9.7	9.7	0.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CHO	IC50	=	0.1	nM	10.0	Drug concentration that inhibit cell growth by 50% compared to un treated contro...	9526570
Mus musculus	IC50	=	0.1	nM	10.0	Compound was tested for the drug concentration that inhibited cell growth by 50%...	9526570
Unchecked	IC50	=	0.2	nM	9.7	Compound was tested for the drug concentration that inhibited cell growth by 50%...	9526570
CHO	IC50	=	0.5	nM	9.3	Compound was tested for the drug concentration that inhibited cell growth by 50%...	9526570

PubMed	DOI	Target Context	# Activities
9526570	10.1021/jm9706980	CHO	2
9526570	10.1021/jm9706980	Mus musculus	1
9526570	10.1021/jm9706980	Unchecked	1

Data from ChEMBL 36 via Core Engine