Compound Detail

CHEMBL4097443

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CC1(C)C(=O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@H](O)CC(=O)[C@@]4(C)[C@]3(C)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4097443
Phase	Preclinical
Structure Type	MOL
InChI Key	OJTDRFXIVHDTOA-VCPKPJSLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.5

MW (Da)

3.14

ALogP

HBA

HBD

74.6

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.37	5.37	4300.0	1
HepG2 CHEMBL395	IC50	5.24	5.24	5700.0	1
Lu1 CHEMBL613290	IC50	5.24	5.24	5800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	4300.0	nM	5.37	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	28318944
Lu1	IC50	=	5800.0	nM	5.24	Cytotoxicity against human Lu1 cells assessed as growth inhibition after 72 hrs ...	28318944
HepG2	IC50	=	5700.0	nM	5.24	Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr...	28318944

PubMed	DOI	Target Context	# Activities
28318944	10.1016/j.bmcl.2017.03.014	Lu1	1
28318944	10.1016/j.bmcl.2017.03.014	KB	1
28318944	10.1016/j.bmcl.2017.03.014	HepG2	1
28318944	10.1016/j.bmcl.2017.03.014	MCF7	1

Data from ChEMBL 36 via Core Engine