Compound Detail

CHEMBL4438846

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C=C(C)[C@@H]1CC[C@]2(C(=O)NCCNCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4438846
Phase	Preclinical
Structure Type	MOL
InChI Key	KYUWFOMZSZYZIL-KYIMJNNYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

583.9

MW (Da)

6.24

ALogP

HBA

HBD

93.5

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
8505C CHEMBL1075387	IC50	5.85	5.85	1400.0	1
MCF7 CHEMBL387	IC50	5.85	5.85	1400.0	1
A549 CHEMBL392	IC50	5.85	5.85	1400.0	1
518A2 CHEMBL4483222	IC50	5.85	5.85	1400.0	1
A2780 CHEMBL614004	IC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1400.0	nM	5.85	Antitumor activity against human A549 cells by SRB assay	31499360
A2780	IC50	=	1400.0	nM	5.85	Antitumor activity against human A2780 cells by SRB assay	31499360
8505C	IC50	=	1400.0	nM	5.85	Antitumor activity against human 8505C cells by SRB assay	31499360
518A2	IC50	=	1400.0	nM	5.85	Antitumor activity against human 518A2 cells by SRB assay	31499360
MCF7	IC50	=	1400.0	nM	5.85	Antitumor activity against human MCF7 cells by SRB assay	31499360

PubMed	DOI	Target Context	# Activities
31499360	10.1016/j.ejmech.2019.111653	A549	1
31499360	10.1016/j.ejmech.2019.111653	A2780	1
31499360	10.1016/j.ejmech.2019.111653	8505C	1
31499360	10.1016/j.ejmech.2019.111653	518A2	1
31499360	10.1016/j.ejmech.2019.111653	MCF7	1

Data from ChEMBL 36 via Core Engine