Compound Detail

CHEMBL5291409

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C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(CCC)CCC)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5291409
Phase	Preclinical
Structure Type	MOL
InChI Key	SRUFNGMLXUECHB-BDFBTMKGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

615.9

MW (Da)

8.49

ALogP

HBA

HBD

72.9

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 6.52

EC50 1 meas. best 4.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	6.52	6.52	300.0	1
Mesenchymal stem cells CHEMBL5058627	IC50	6.05	6.05	900.0	1
Caspase-3 CHEMBL2334	EC50	4.76	4.76	17500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	300.0	nM	6.52	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	34170694
Mesenchymal stem cells	IC50	=	900.0	nM	6.05	Cytotoxicity against human mesenchymal bone marrow stem cells measured after 48 ...	34170694
Caspase-3	EC50	=	17500.0	nM	4.76	Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate...	34170694

PubMed	DOI	Target Context	# Activities
34170694	10.1021/acs.jnatprod.1c00262	MDA-MB-231	1
34170694	10.1021/acs.jnatprod.1c00262	Mesenchymal stem cells	1
34170694	10.1021/acs.jnatprod.1c00262	Caspase-3	1
34170694	10.1021/acs.jnatprod.1c00262	Unchecked	1

Data from ChEMBL 36 via Core Engine