Compound Detail

CHEMBL3092240

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CC(=O)O[C@H]1C=CC(=O)[C@]2(CO)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]132

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3092240
Phase	Preclinical
Structure Type	MOL
InChI Key	BDTKVKAPSZQKOQ-NSXHFEBNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.6

MW (Da)

2.90

ALogP

HBA

HBD

122.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.24	5.925	570.0	2
MDA-MB-231 CHEMBL400	IC50	6.05	6.05	890.0	1
MRC5 CHEMBL614181	IC50	5.92	5.92	1200.0	1
SK-MEL-28 CHEMBL614919	IC50	5.91	5.91	1220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	570.0	nM	6.24	Cytotoxicity against human DRO 81-1 cells after 72 hrs by MTS assay	24273633
MDA-MB-231	IC50	=	890.0	nM	6.05	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTS assay	24273633
MRC5	IC50	=	1200.0	nM	5.92	Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay	24273633
SK-MEL-28	IC50	=	1220.0	nM	5.91	Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay	24273633
NON-PROTEIN TARGET	IC50	=	2480.0	nM	5.61	Cytotoxicity against human JMAR cells after 72 hrs by MTS assay	24273633

PubMed	DOI	Target Context	# Activities
24273633	10.1021/ml400267q	NON-PROTEIN TARGET	2
24273633	10.1021/ml400267q	MRC5	1
24273633	10.1021/ml400267q	SK-MEL-28	1
24273633	10.1021/ml400267q	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine