Compound Detail

CHEMBL498373

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COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL498373
Phase	Preclinical
Structure Type	MOL
InChI Key	RZFRGTCAMDRPMQ-BGPOSVGRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.4

MW (Da)

3.96

ALogP

HBA

HBD

94.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 5.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.74	5.74	1840.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.26	5.26	5520.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.24	5.24	5749.7	1
HT-29 CHEMBL384	IC50	5.11	5.11	7800.0	1
PANC-1 CHEMBL614139	IC50	5.02	5.02	9630.0	1
PC-3 CHEMBL390	IC50	5.0	5.0	9980.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	4.77	4.77	17100.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	4.61	4.61	24722.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.42	4.42	38300.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	4.16	4.16	70000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA damage-inducible transcript 3 protein	IC50	=	1840.0	nM	5.74	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
X-box-binding protein 1	IC50	=	5520.0	nM	5.26	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	5749.72	nM	5.24	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
HT-29	IC50	=	7800.0	nM	5.11	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	22551677
PANC-1	IC50	=	9630.0	nM	5.02	Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay	22551677
PC-3	IC50	=	9980.0	nM	5.0	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	22551677
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	17100.0	nM	4.77	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Mannose-6-phosphate isomerase	IC50	=	24722.0	nM	4.61	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Cytochrome P450 3A4	IC50	=	38300.0	nM	4.42	Inhibition of human recombinant CYP3A4	18249473
Cytochrome P450 2B6	IC50	=	70000.0	nM	4.16	Inhibition of human recombinant CYP2B6	18249473

PubMed	DOI	Target Context	# Activities
18249473	10.1016/j.ejmech.2007.10.034	Cytochrome P450 3A4	3
18249473	10.1016/j.ejmech.2007.10.034	Cytochrome P450 2B6	3
18249473	10.1016/j.ejmech.2007.10.034	No relevant target	1
18249473	10.1016/j.ejmech.2007.10.034	Cytochrome P450 1A2	1
18249473	10.1016/j.ejmech.2007.10.034	Cytochrome P450 2C9	1
18249473	10.1016/j.ejmech.2007.10.034	Cytochrome P450 2D6	1
22551677	10.1016/j.ejmech.2012.04.005	PC-3	1
22551677	10.1016/j.ejmech.2012.04.005	PANC-1	1
22551677	10.1016/j.ejmech.2012.04.005	HT-29	1
1255669	10.1021/jm00225a022	Sarcoma-180	1

Data from ChEMBL 36 via Core Engine