Compound Detail

CHEMBL142678

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CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3C45CCN4CC=C[C@](CC)(C45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL142678
Phase	Preclinical
Structure Type	MOL
InChI Key	NDMPLJNOPCLANR-PSRRDBGVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

769.0

MW (Da)

3.42

ALogP

HBA

HBD

148.0

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 3 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	EC50	7.0	7.0	100.0	1
T47D CHEMBL614361	EC50	6.82	6.82	150.0	1
COLO 320 CHEMBL614257	EC50	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	EC50	=	100.0	nM	7.0	In vitro concentration required to kill 50% of LNCaP human prostate cancer cell ...	12361397
T47D	EC50	=	150.0	nM	6.82	In vitro concentration required to kill 50% of T47D human breast ductal carcinom...	12361397
COLO 320	EC50	=	200.0	nM	6.7	In vitro concentration required to kill 50% of COLO 320 human colorectal carcino...	12361397

PubMed	DOI	Target Context	# Activities
12361397	10.1021/jm020139f	LNCaP	2
12361397	10.1021/jm020139f	Mus musculus	2
12361397	10.1021/jm020139f	COLO 320	1
12361397	10.1021/jm020139f	T47D	1
12361397	10.1021/jm020139f	Unchecked	1

Data from ChEMBL 36 via Core Engine