Compound Detail

CHEMBL591222

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CC(C)CC(=O)c1c(O)c(C(=O)CC(C)C)c(O)c(C(c2ccc3c(c2)OCO3)c2c(O)c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c2O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL591222
Phase	Preclinical
Structure Type	MOL
InChI Key	PEVKBPQTVLMNPF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

720.8

MW (Da)

7.74

ALogP

HBA

HBD

208.1

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calu-1 CHEMBL613505	IC50	5.19	5.19	6500.0	1
NCI-H460 CHEMBL396	IC50	5.18	5.18	6600.0	1
ACHN CHEMBL614519	IC50	5.17	5.17	6700.0	1
HCT-116 CHEMBL394	IC50	5.15	5.15	7100.0	1
PANC-1 CHEMBL614139	IC50	5.14	5.14	7200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calu-1	IC50	=	6500.0	nM	5.19	Cytotoxicity against human Calu1 cells after 48 hrs by WST-8 assay	22342146
NCI-H460	IC50	=	6600.0	nM	5.18	Cytotoxicity against human NCI-H460 cells after 48 hrs by WST-8 assay	22342146
ACHN	IC50	=	6700.0	nM	5.17	Cytotoxicity against human ACHN cells after 48 hrs by WST-8 assay	22342146
HCT-116	IC50	=	7100.0	nM	5.15	Cytotoxicity against human HCT116 cells after 48 hrs by WST-8 assay	22342146
PANC-1	IC50	=	7200.0	nM	5.14	Cytotoxicity against human PANC1 cells after 48 hrs by WST-8 assay	22342146

PubMed	DOI	Target Context	# Activities
20137956	10.1016/j.bmc.2010.01.023	Human immunodeficiency virus 1	2
20137956	10.1016/j.bmc.2010.01.023	CCRF-CEM	2
22342146	10.1016/j.bmcl.2012.01.089	ACHN	2
22342146	10.1016/j.bmcl.2012.01.089	PANC-1	2
22342146	10.1016/j.bmcl.2012.01.089	Calu-1	2
22342146	10.1016/j.bmcl.2012.01.089	NCI-H460	2
22342146	10.1016/j.bmcl.2012.01.089	HCT-116	2
22342146	10.1016/j.bmcl.2012.01.089	MCF-10A	1

Data from ChEMBL 36 via Core Engine