Compound Detail

CHEMBL4100694

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CO[C@H]1[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H](O)[C@@H]1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4100694
Phase	Preclinical
Structure Type	MOL
InChI Key	XNDKGHOBQNNWLR-HJKWRMQUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

580.7

MW (Da)

1.85

ALogP

HBA

HBD

144.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.8	6.8	160.0	1
Kasumi 1 CHEMBL613988	IC50	6.74	6.74	181.0	1
MV4-11 CHEMBL613835	IC50	6.73	6.73	186.0	1
NCI-H1299 CHEMBL612255	IC50	6.54	6.54	290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	160.0	nM	6.8	Cytotoxicity against human HT-29 cells incubated for 72 hrs by SRB assay	27983842
Kasumi 1	IC50	=	181.0	nM	6.74	Cytotoxicity against human Kasumi-1 cells incubated for 48 hrs by MTS assay	27983842
MV4-11	IC50	=	186.0	nM	6.73	Cytotoxicity against human MV4-11 cells incubated for 48 hrs by MTS assay	27983842
NCI-H1299	IC50	=	290.0	nM	6.54	Cytotoxicity against human H1299 cells incubated for 24 hrs by MTT assay	27983842

PubMed	DOI	Target Context	# Activities
27983842	10.1021/acs.jnatprod.6b00924	NCI-H1299	1
27983842	10.1021/acs.jnatprod.6b00924	Kasumi 1	1
27983842	10.1021/acs.jnatprod.6b00924	MV4-11	1
27983842	10.1021/acs.jnatprod.6b00924	HT-29	1

Data from ChEMBL 36 via Core Engine