Compound Detail

CHEMBL187265

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O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL187265
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHTQCPCDXKMMLU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

260.2

MW (Da)

1.77

ALogP

HBA

HBD

111.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 13 meas. best 5.04

Ki 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.04	5.04	9200.0	1
Interstitial collagenase CHEMBL332	IC50	4.95	4.95	11360.0	1
K562 CHEMBL385	IC50	4.88	4.88	13100.0	1
Fatty acid synthase CHEMBL4158	IC50	4.75	4.75	17850.0	1
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	4.66	4.66	21730.0	1
COLO 320 CHEMBL614257	IC50	4.64	4.64	23000.0	1
MDA-MB-231 CHEMBL400	IC50	4.63	4.63	23600.0	1
HepG2 CHEMBL395	IC50	4.62	4.62	23700.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.6	4.6	25000.0	1
MCF7 CHEMBL387	IC50	4.37	4.37	43200.0	1
RAW264.7 CHEMBL612557	IC50	4.37	4.37	43000.0	1
Unchecked CHEMBL612545	IC50	4.21	4.21	62310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	9200.0	nM	5.04	Inhibition of PTP1B (unknown origin)	29751237
Interstitial collagenase	IC50	=	11360.0	nM	4.95	Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by f...	22658537
K562	IC50	=	13100.0	nM	4.88	Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay	28376372
Fatty acid synthase	IC50	=	17850.0	nM	4.75	Inhibition of FAS	20817450
Xanthine dehydrogenase/oxidase	IC50	=	21730.0	nM	4.66	Inhibition of bovine Xanthine oxidase assessed as reduction in uric acid level b...	21620698
COLO 320	IC50	=	23000.0	nM	4.64	Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa...	28376372
MDA-MB-231	IC50	=	23600.0	nM	4.63	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a...	28376372
HepG2	IC50	=	23700.0	nM	4.62	Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay	28376372
Amine oxidase [flavin-containing] A	IC50	=	25000.0	nM	4.6	Concentration required to inhibit monoamine oxidase activity by 50%	15482934
RAW264.7	IC50	=	43000.0	nM	4.37	Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN...	24960143
MCF7	IC50	=	43200.0	nM	4.37	Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay	28376372
Unchecked	IC50	=	62310.0	nM	4.21	Inhibition of Saccharomyces cerevisiae alpha-glucosidase using PNPG as substrate...	31927314

PubMed	DOI	Target Context	# Activities
1517742	10.1021/np50083a025	Angiotensin-converting enzyme	5
22859782	10.1124/dmd.112.045849	ADMET	4
32795625	10.1016/j.bmcl.2020.127494	Enterococcus faecalis	2
22658537	10.1016/j.bmc.2012.04.063	Interstitial collagenase	2
24960143	10.1021/np5003498	MDA-MB-231	1
15482934	10.1016/j.bmcl.2004.08.066	Amine oxidase [flavin-containing] A	1
29751237	10.1016/j.ejmech.2018.04.061	Tyrosine-protein phosphatase non-receptor type 1	1
28376372	10.1016/j.ejmech.2017.03.068	MCF7	1
28376372	10.1016/j.ejmech.2017.03.068	MDA-MB-231	1
22859782	10.1124/dmd.112.045849	Rattus norvegicus	1
20817450	10.1016/j.bmcl.2010.08.061	Fatty acid synthase	1
24960143	10.1021/np5003498	RAW264.7	1
24960143	10.1021/np5003498	ADMET	1
21620698	10.1016/j.bmcl.2011.04.140	Xanthine dehydrogenase/oxidase	1
24960143	10.1021/np5003498	MCF7	1
24960143	10.1021/np5003498	HepG2	1
22658537	10.1016/j.bmc.2012.04.063	Collagenase 3	1
22658537	10.1016/j.bmc.2012.04.063	Macrophage metalloelastase	1
22658537	10.1016/j.bmc.2012.04.063	Matrix metalloproteinase-9	1
22658537	10.1016/j.bmc.2012.04.063	Stromelysin-1	1

Data from ChEMBL 36 via Core Engine