Compound Detail

CHEMBL3409840

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C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3409840
Phase	Preclinical
Structure Type	MOL
InChI Key	FNIJXSIWCLUAPW-MERHKZNDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.7

MW (Da)

6.92

ALogP

HBA

HBD

40.5

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.74	4.65	18100.0	3
HT-29 CHEMBL384	IC50	4.62	4.62	23900.0	1
A2780 CHEMBL614004	IC50	4.37	4.37	43200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	18100.0	nM	4.74	Cytotoxicity against human A253 cells assessed as cell survival after 96 hrs by ...	25618017
NON-PROTEIN TARGET	IC50	=	19500.0	nM	4.71	Cytotoxicity against human DLD1 cells assessed as cell survival after 96 hrs by ...	25618017
HT-29	IC50	=	23900.0	nM	4.62	Cytotoxicity against human HT-29 cells assessed as cell survival after 96 hrs by...	25618017
NON-PROTEIN TARGET	IC50	=	31300.0	nM	4.5	Cytotoxicity against human HCT8 cells assessed as cell survival after 96 hrs by ...	25618017
A2780	IC50	=	43200.0	nM	4.37	Cytotoxicity against human A2780 cells assessed as cell survival after 96 hrs by...	25618017

PubMed	DOI	Target Context	# Activities
25618017	10.1016/j.ejmech.2015.01.039	NON-PROTEIN TARGET	3
25618017	10.1016/j.ejmech.2015.01.039	HT-29	1
25618017	10.1016/j.ejmech.2015.01.039	A2780	1

Data from ChEMBL 36 via Core Engine