Compound Detail

CHEMBL3612409

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COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3612409
Phase	Preclinical
Structure Type	MOL
InChI Key	XUNLXIKOJKALFP-SPIARHCFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.7

MW (Da)

6.57

ALogP

HBA

HBD

60.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	EC50	5.43	5.43	3710.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.43	5.43	3710.0	1
A549 CHEMBL392	EC50	5.42	5.42	3830.0	1
8505C CHEMBL1075387	EC50	5.37	5.37	4320.0	1
MCF7 CHEMBL387	EC50	5.37	5.37	4240.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	3710.0	nM	5.43	Cytotoxicity against human 518A2 cells assessed as cell survival after 96 hrs by...	26177446
HT-29	EC50	=	3710.0	nM	5.43	Cytotoxicity against human HT-29 cells assessed as cell survival after 96 hrs by...	26177446
A549	EC50	=	3830.0	nM	5.42	Cytotoxicity against human A549 cells assessed as cell survival after 96 hrs by ...	26177446
8505C	EC50	=	4320.0	nM	5.37	Cytotoxicity against human 8505C cells assessed as cell survival after 96 hrs by...	26177446
MCF7	EC50	=	4240.0	nM	5.37	Cytotoxicity against human MCF7 cells assessed as cell survival after 96 hrs by ...	26177446

PubMed	DOI	Target Context	# Activities
26177446	10.1016/j.ejmech.2015.07.004	NON-PROTEIN TARGET	1
26177446	10.1016/j.ejmech.2015.07.004	8505C	1
26177446	10.1016/j.ejmech.2015.07.004	A549	1
26177446	10.1016/j.ejmech.2015.07.004	HT-29	1
26177446	10.1016/j.ejmech.2015.07.004	MCF7	1

Data from ChEMBL 36 via Core Engine