Compound Detail

CHEMBL3628560

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CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(N[C@@H](Cc4ccccc4)C(=O)O)C3=O)[C@@H](C)CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3628560
Phase	Preclinical
Structure Type	MOL
InChI Key	AESFZJBBDYHNMU-KXDALXCXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.6

MW (Da)

5.42

ALogP

HBA

HBD

83.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.83	4.83	14640.0	1
MDA-MB-453 CHEMBL614334	IC50	4.78	4.78	16550.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.76	4.76	17260.0	1
K562 CHEMBL385	IC50	4.69	4.69	20460.0	1
A549 CHEMBL392	IC50	4.4	4.4	40080.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	14640.0	nM	4.83	Cytotoxicity against human HeLa cells assessed as cell survival after 72 hrs by ...	26476666
MDA-MB-453	IC50	=	16550.0	nM	4.78	Cytotoxicity against human MDA-MB-453 cells assessed as cell survival after 72 h...	26476666
NON-PROTEIN TARGET	IC50	=	17260.0	nM	4.76	Cytotoxicity against human Fem-X cells assessed as cell survival after 72 hrs by...	26476666
K562	IC50	=	20460.0	nM	4.69	Cytotoxicity against human K562 cells assessed as cell survival after 72 hrs by ...	26476666
A549	IC50	=	40080.0	nM	4.4	Cytotoxicity against human A549 cells assessed as cell survival after 72 hrs by ...	26476666

PubMed	DOI	Target Context	# Activities
26476666	10.1016/j.bmc.2015.09.044	Micrococcus flavus	1
26476666	10.1016/j.bmc.2015.09.044	Artemia salina	1
26476666	10.1016/j.bmc.2015.09.044	Aspergillus brasiliensis	1
26476666	10.1016/j.bmc.2015.09.044	Saccharomyces cerevisiae	1
26476666	10.1016/j.bmc.2015.09.044	Candida albicans	1
26476666	10.1016/j.bmc.2015.09.044	Pseudomonas aeruginosa	1
26476666	10.1016/j.bmc.2015.09.044	Salmonella enterica	1
26476666	10.1016/j.bmc.2015.09.044	Proteus hauseri	1
26476666	10.1016/j.bmc.2015.09.044	Escherichia coli	1
26476666	10.1016/j.bmc.2015.09.044	Clostridium sporogenes	1
26476666	10.1016/j.bmc.2015.09.044	A549	1
26476666	10.1016/j.bmc.2015.09.044	Micrococcus luteus	1
26476666	10.1016/j.bmc.2015.09.044	Bacillus subtilis	1
26476666	10.1016/j.bmc.2015.09.044	Kocuria rhizophila	1
26476666	10.1016/j.bmc.2015.09.044	Staphylococcus aureus	1
26476666	10.1016/j.bmc.2015.09.044	MRC5	1
26476666	10.1016/j.bmc.2015.09.044	MDA-MB-453	1
26476666	10.1016/j.bmc.2015.09.044	K562	1
26476666	10.1016/j.bmc.2015.09.044	NON-PROTEIN TARGET	1
26476666	10.1016/j.bmc.2015.09.044	HeLa	1

Data from ChEMBL 36 via Core Engine