Compound Detail

CHEMBL3409842

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COC(=O)[C@@]1(C)/C(=N/O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3409842
Phase	Preclinical
Structure Type	MOL
InChI Key	MFVDWZFBAFIACX-IJDCIKRISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.7

MW (Da)

6.83

ALogP

HBA

HBD

76.0

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.86	4.82	13700.0	3
HT-29 CHEMBL384	IC50	4.81	4.81	15400.0	1
A2780 CHEMBL614004	IC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	13700.0	nM	4.86	Cytotoxicity against human DLD1 cells assessed as cell survival after 96 hrs by ...	25618017
NON-PROTEIN TARGET	IC50	=	15500.0	nM	4.81	Cytotoxicity against human A253 cells assessed as cell survival after 96 hrs by ...	25618017
HT-29	IC50	=	15400.0	nM	4.81	Cytotoxicity against human HT-29 cells assessed as cell survival after 96 hrs by...	25618017
NON-PROTEIN TARGET	IC50	=	16400.0	nM	4.79	Cytotoxicity against human HCT8 cells assessed as cell survival after 96 hrs by ...	25618017
A2780	IC50	=	18000.0	nM	4.75	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