Compound Detail

CHEMBL397460

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COc1ccc2c(CN3CCC(C(=O)O)CC3)cc3cc4c(cc3c2c1)OCO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL397460
Phase	Preclinical
Structure Type	MOL
InChI Key	BXDITWFRCRAMCI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.4

MW (Da)

4.03

ALogP

HBA

HBD

68.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	6.82	6.82	150.0	1
A549 CHEMBL392	IC50	6.64	6.64	230.0	1
ZR-75-1 CHEMBL614393	IC50	6.6	6.6	250.0	1
DU-145 CHEMBL613508	IC50	6.51	6.51	310.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.42	6.42	380.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	150.0	nM	6.82	Cytotoxicity against human KB cells by SRB microtiter plate assay	17585747
A549	IC50	=	230.0	nM	6.64	Cytotoxicity against human A549 cells by SRB microtiter plate assay	17585747
ZR-75-1	IC50	=	250.0	nM	6.6	Cytotoxicity against human ZR751cells by SRB microtiter plate assay	17585747
DU-145	IC50	=	310.0	nM	6.51	Cytotoxicity against human DU145 cells by SRB microtiter plate assay	17585747
NON-PROTEIN TARGET	IC50	=	380.0	nM	6.42	Cytotoxicity against multidrug resistant human KB-Vin cells by SRB microtiter pl...	17585747

PubMed	DOI	Target Context	# Activities
17585747	10.1021/jm061366a	A549	1
17585747	10.1021/jm061366a	KB	1
17585747	10.1021/jm061366a	DU-145	1
17585747	10.1021/jm061366a	ZR-75-1	1
17585747	10.1021/jm061366a	NON-PROTEIN TARGET	1
19284764	10.1021/jm801344j	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine