Compound Detail

CHEMBL222541

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O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL222541
Phase	Preclinical
Structure Type	MOL
InChI Key	ARYCMKPCDNHQCL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

286.2

MW (Da)

2.28

ALogP

HBA

HBD

111.1

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C15H10O6
MW	286.24
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	1.21

Activity Summary

IC50 12 meas. best 7.16

EC50 1 meas. best 4.63

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosinase CHEMBL3318	IC50	7.16	7.16	70.0	1
Telomerase reverse transcriptase CHEMBL2916	IC50	6.7	6.4957	200.0	7
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.69	6.69	204.0	1
Unchecked CHEMBL612545	IC50	6.21	5.38	620.0	2
Hepatitis C virus CHEMBL379	EC50	4.63	4.63	23300.0	1
MV4-11 CHEMBL613835	IC50	4.52	4.52	30170.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosinase	IC50	=	70.0	nM	7.16	Inhibition of mushroom tyrosinase	25288494
Telomerase reverse transcriptase	IC50	=	200.0	nM	6.7	Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay	15588081
Telomerase reverse transcriptase	IC50	=	200.0	nM	6.7	Inhibition of telomerase in human HEK293 cells by flashplate assay	22413845
Telomerase reverse transcriptase	IC50	=	200.0	nM	6.7	Inhibition of telomerase extracted from HEK293 cells using 5'-bAATCCGTCGAGCAGAGT...	-
Bromodomain-containing protein 4	IC50	=	204.0	nM	6.69	Inhibition of human recombinant BRD4-BD2 expressed in Escherichia coli using C-T...	35324195
Telomerase reverse transcriptase	IC50	=	230.0	nM	6.64	Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3'...	22413845
Telomerase reverse transcriptase	IC50	=	250.0	nM	6.6	Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3'...	22413845
Unchecked	IC50	=	620.0	nM	6.21	Inhibition of tetrahymena telomerase using 3'-ACT TCG TAG AGC AGA TTG-5' as subs...	22413845
Telomerase reverse transcriptase	IC50	=	740.0	nM	6.13	Inhibition of telomerase activity (unknown origin) in cell free system using sul...	27657809
Telomerase reverse transcriptase	IC50	=	1000.0	nM	6.0	Inhibition of telomerase extracted from human A431 cells after 30 mins by TRAP a...	-
Hepatitis C virus	EC50	=	23300.0	nM	4.63	Antiviral activity against HCV JFH-1 J399EM infected in Human Huh7.5.1 cells ass...	22445328
Unchecked	IC50	=	28100.0	nM	4.55	Inhibition of Thermus aquaticus DNA polymerase using 5'-AAT CCG TCG AGC AGA GTT-...	22413845
MV4-11	IC50	=	30170.0	nM	4.52	Antiproliferative activity against human MV4-11 cells by CCK-8 assay	35324195

Literature References

PubMed	DOI	Target Context	# Activities
22413845	10.1021/jm201191d	Unchecked	6
22413845	10.1021/jm201191d	Telomerase reverse transcriptase	6
15588081	10.1021/jm040810b	Telomerase reverse transcriptase	3
-	10.1039/C0MD00241K	Telomerase reverse transcriptase	2
15588081	10.1021/jm040810b	DNA-directed RNA polymerase	1
17178224	10.1016/j.bmcl.2006.12.011	Cyclin-dependent kinase 2	1
20692831	10.1016/j.bmcl.2010.07.068	NON-PROTEIN TARGET	1
22445328	10.1016/j.ejmech.2012.03.002	Hepatitis C virus	1
22445328	10.1016/j.ejmech.2012.03.002	ADMET	1
22413845	10.1021/jm201191d	Nucleic Acid	1
25288494	10.1016/j.bmc.2014.08.027	Tyrosinase	1
27657809	10.1016/j.ejmech.2016.09.028	Telomerase reverse transcriptase	1
35324195	10.1021/acs.jmedchem.1c01835	Bromodomain-containing protein 4	1
35324195	10.1021/acs.jmedchem.1c01835	MV4-11	1

Data from ChEMBL 36 via Core Engine