Compound Detail

CHEMBL1985898

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COc1ccc2c(c1)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1985898
Phase	Preclinical
Structure Type	MOL
InChI Key	FEPNCXXZWLXIHV-KRWDZBQOSA-N

NSC-51046

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.4

MW (Da)

3.51

ALogP

HBA

HBD

66.0

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	7.72	7.72	19.0	1
PANC-1 CHEMBL614139	IC50	7.1	7.1	80.0	1
Unchecked CHEMBL612545	IC50	6.52	6.28	300.0	3
DU-145 CHEMBL613508	IC50	6.11	6.11	780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	19.0	nM	7.72	Cytotoxicity against human KB cells	22429510
PANC-1	IC50	=	80.0	nM	7.1	Antiproliferative activity against human PANC1 cells incubated for 72 hrs by WST...	32432867
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of calf brain tubulin by turbidimetry	32432867
Unchecked	IC50	=	700.0	nM	6.16	Inhibition of tubulin polymerization	22429510
Unchecked	IC50	=	700.0	nM	6.16	Inhibition of tubulin (unknown origin) assembly preincubated for 30 mins followe...	28143677
DU-145	IC50	=	780.0	nM	6.11	Antiproliferative activity against human DU145 cells incubated for 72 hrs by WST...	32432867

PubMed	DOI	Target Context	# Activities
22429510	10.1016/j.bmc.2012.02.043	KB	1
22429510	10.1016/j.bmc.2012.02.043	Unchecked	1
28143677	10.1016/j.bmc.2017.01.027	Unchecked	1
28143677	10.1016/j.bmc.2017.01.027	K562	1
32432867	10.1021/acs.jmedchem.0c00222	DU-145	1
32432867	10.1021/acs.jmedchem.0c00222	PANC-1	1
32432867	10.1021/acs.jmedchem.0c00222	Unchecked	1

Data from ChEMBL 36 via Core Engine