Compound Detail

CHEMBL3409843

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COC(=O)[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC1(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3409843
Phase	Preclinical
Structure Type	MOL
InChI Key	SOLVHHLTBPJEFY-TZQRXUNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

514.7

MW (Da)

5.42

ALogP

HBA

HBD

100.9

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.33	4.28	46900.0	3
HT-29 CHEMBL384	IC50	4.29	4.29	51400.0	1
A2780 CHEMBL614004	IC50	4.27	4.27	53600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	46900.0	nM	4.33	Cytotoxicity against human HCT8 cells assessed as cell survival after 96 hrs by ...	25618017
HT-29	IC50	=	51400.0	nM	4.29	Cytotoxicity against human HT-29 cells assessed as cell survival after 96 hrs by...	25618017
A2780	IC50	=	53600.0	nM	4.27	Cytotoxicity against human A2780 cells assessed as cell survival after 96 hrs by...	25618017
NON-PROTEIN TARGET	IC50	=	54900.0	nM	4.26	Cytotoxicity against human A253 cells assessed as cell survival after 96 hrs by ...	25618017
NON-PROTEIN TARGET	IC50	=	56100.0	nM	4.25	Cytotoxicity against human DLD1 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