Compound Detail

CHEMBL4475941

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C=C1C2=C(C(=O)N1OC)[C@H](OC(=O)CSc1nc3ccccc3s1)[C@@](C)(O)[C@H](CCCCC)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4475941
Phase	Preclinical
Structure Type	MOL
InChI Key	VKDWJEKCSYAUCR-JBUDQFAYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

504.6

MW (Da)

4.20

ALogP

HBA

HBD

98.2

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H929 CHEMBL4296391	IC50	6.23	6.23	590.0	1
THP-1 CHEMBL614245	IC50	5.8	5.8	1600.0	1
RPMI-8226 CHEMBL614882	IC50	5.7	5.7	2000.0	1
Jurkat CHEMBL397	IC50	5.64	5.64	2300.0	1
K562 CHEMBL385	IC50	5.37	5.37	4300.0	1
HCT-116 CHEMBL394	IC50	5.33	5.33	4700.0	1
PC-3 CHEMBL390	IC50	5.3	5.3	5000.0	1
A549 CHEMBL392	IC50	5.23	5.23	5900.0	1
MCF7 CHEMBL387	IC50	5.2	5.2	6300.0	1
HEF CHEMBL614162	IC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H929	IC50	=	590.0	nM	6.23	Cytotoxicity against human NCI-H929 cells after 72 hrs by MTT assay	30447888
THP-1	IC50	=	1600.0	nM	5.8	Cytotoxicity against human THP1 cells after 72 hrs by MTT assay	30447888
RPMI-8226	IC50	=	2000.0	nM	5.7	Cytotoxicity against human RPMI8226 cells after 72 hrs by MTT assay	30447888
Jurkat	IC50	=	2300.0	nM	5.64	Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay	30447888
K562	IC50	=	4300.0	nM	5.37	Cytotoxicity against human K562 cells after 72 hrs by MTT assay	30447888
HCT-116	IC50	=	4700.0	nM	5.33	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	30447888
PC-3	IC50	=	5000.0	nM	5.3	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	30447888
A549	IC50	=	5900.0	nM	5.23	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	30447888
MCF7	IC50	=	6300.0	nM	5.2	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	30447888
HEF	IC50	=	11000.0	nM	4.96	Cytotoxicity against HEF after 72 hrs by MTT assay	30447888

PubMed	DOI	Target Context	# Activities
30447888	10.1016/j.bmcl.2018.11.003	A549	3
30447888	10.1016/j.bmcl.2018.11.003	NCI-H929	3
30447888	10.1016/j.bmcl.2018.11.003	MCF7	1
30447888	10.1016/j.bmcl.2018.11.003	PC-3	1
30447888	10.1016/j.bmcl.2018.11.003	HCT-116	1
30447888	10.1016/j.bmcl.2018.11.003	HEF	1
30447888	10.1016/j.bmcl.2018.11.003	K562	1
30447888	10.1016/j.bmcl.2018.11.003	Jurkat	1
30447888	10.1016/j.bmcl.2018.11.003	THP-1	1
30447888	10.1016/j.bmcl.2018.11.003	RPMI-8226	1
30447888	10.1016/j.bmcl.2018.11.003	Unchecked	1

Data from ChEMBL 36 via Core Engine