Compound Detail

CHEMBL1672000

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Cc1occ2c1C(=O)c1c(ccc(O)c1O)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1672000
Phase	Preclinical
Structure Type	MOL
InChI Key	ZKXBYRRZBFPJNW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

244.2

MW (Da)

1.77

ALogP

HBA

HBD

87.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	4.16	4.16	70000.0	1
HFF CHEMBL614071	IC50	4.16	4.16	69000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.08	4.075	84000.0	2
HL-60 CHEMBL383	IC50	4.05	4.05	89000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	70000.0	nM	4.16	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	21216607
HFF	IC50	=	69000.0	nM	4.16	Cytotoxicity against human HFF after 72 hrs by MTT assay	21216607
NON-PROTEIN TARGET	IC50	=	84000.0	nM	4.08	Cytotoxicity against human 518A2 cells after 72 hrs by MTT assay	21216607
NON-PROTEIN TARGET	IC50	=	86000.0	nM	4.07	Cytotoxicity against human KB-V1/Vbl cells after 72 hrs by MTT assay	21216607
HL-60	IC50	=	89000.0	nM	4.05	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	21216607

PubMed	DOI	Target Context	# Activities
21216607	10.1016/j.bmc.2010.12.012	NON-PROTEIN TARGET	3
21216607	10.1016/j.bmc.2010.12.012	HL-60	1
21216607	10.1016/j.bmc.2010.12.012	HT-29	1
21216607	10.1016/j.bmc.2010.12.012	HFF	1
21216607	10.1016/j.bmc.2010.12.012	Unchecked	1

Data from ChEMBL 36 via Core Engine