Compound Detail

CHEMBL336718

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COc1ccc(-c2nc(O)c3ccccc3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL336718
Phase	Preclinical
Structure Type	MOL
InChI Key	HETSSARHFAGODR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

252.3

MW (Da)

3.01

ALogP

HBA

HBD

55.2

PSA (Å²)

0.76

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	C15H12N2O2
MW	252.27
Aromatic Rings	3
Heavy Atoms	19
NP-Likeness	-1.16

Activity Summary

IC50 24 meas. best 8.05

Ki 1 meas. best 6.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164	IC50	8.05	7.2475	9.0	4
Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154	IC50	7.28	6.9233	52.0	3
Unchecked CHEMBL612545	Ki	6.6	6.6	250.0	1
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	6.54	6.2167	290.0	3
Unchecked CHEMBL612545	IC50	6.4	6.4	400.0	1
Beta-glucuronidase CHEMBL2728	IC50	5.96	5.96	1100.0	2
Beta-glucuronidase CHEMBL4082	IC50	5.96	5.96	1100.0	1
Caspase-3 CHEMBL2334	IC50	5.17	5.17	6830.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.16	5.16	6890.0	1
COLO 205 CHEMBL614561	IC50	5.1	5.1	8000.0	1
Tubulin CHEMBL2094134	IC50	4.92	4.92	12000.0	1
Sentrin-specific protease 6 CHEMBL1741215	IC50	4.76	4.76	17300.0	1
Toxoplasma gondii CHEMBL612888	IC50	4.7	4.7	20000.0	1
K562 CHEMBL385	IC50	4.62	4.62	24000.0	1
MDA-MB-231 CHEMBL400	IC50	4.55	4.55	28000.0	1
Dihydrofolate reductase CHEMBL6065	IC50	4.31	4.31	49000.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	150.0	uL.min-1.(10^6cells)-1	Rattus norvegicus
CL	150.0	mL.min-1.g-1	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase tankyrase-1	IC50	=	9.0	nM	8.05	Inhibition of human recombinant full length TNKS1 (1030 to 1317 residues) expres...	32877803
Poly [ADP-ribose] polymerase tankyrase-2	IC50	=	52.0	nM	7.28	Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS2 (873 to...	31381853
Poly [ADP-ribose] polymerase tankyrase-2	IC50	=	52.0	nM	7.28	Inhibition of TNKS2 (unknown origin)	35306814
Poly [ADP-ribose] polymerase tankyrase-1	IC50	=	67.0	nM	7.17	Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 t...	31381853
Poly [ADP-ribose] polymerase tankyrase-1	IC50	=	67.0	nM	7.17	Inhibition of TNKS1 (unknown origin)	35306814
Unchecked	Ki	=	250.0	nM	6.6	Non-Competitive inhibition of Saccharomyces cerevisiae alpha-glucosidase by mult...	26552899
Poly [ADP-ribose] polymerase tankyrase-1	IC50	=	250.0	nM	6.6	Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 3...	27163581
Poly [ADP-ribose] polymerase 1	IC50	=	290.0	nM	6.54	Inhibition of PARP1 (unknown origin)	35306814
Poly [ADP-ribose] polymerase 1	IC50	=	290.0	nM	6.54	Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in b...	31381853
Unchecked	IC50	=	400.0	nM	6.4	Inhibition of Saccharomyces cerevisiae alpha-glucosidase for 15 mins by multipla...	26552899
Poly [ADP-ribose] polymerase tankyrase-2	IC50	=	611.0	nM	6.21	Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expresse...	27163581
Beta-glucuronidase	IC50	=	1100.0	nM	5.96	Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuro...	28865280
Beta-glucuronidase	IC50	=	1100.0	nM	5.96	Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glu...	31835168
Beta-glucuronidase	IC50	=	1100.0	nM	5.96	Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitroph...	24844756
Poly [ADP-ribose] polymerase 1	IC50	=	2718.0	nM	5.57	Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1...	27163581
Caspase-3	IC50	=	6830.0	nM	5.17	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Sentrin-specific protease 7	IC50	=	6890.0	nM	5.16	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
COLO 205	IC50	=	8000.0	nM	5.1	Antiproliferative activity against human COLO205 cells by MTT assay	22749421
Tubulin	IC50	=	12000.0	nM	4.92	Inhibition of bovine tubulin polymerization	11087572
Sentrin-specific protease 6	IC50	=	17300.0	nM	4.76	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-

Literature References

PubMed	DOI	Target Context	# Activities
27163581	10.1016/j.ejmech.2016.04.041	Poly [ADP-ribose] polymerase tankyrase-2	4
11087572	10.1021/jm000151c	KB	4
37736179	10.1021/acsmedchemlett.3c00098	RAW264.7	4
27163581	10.1016/j.ejmech.2016.04.041	HT-29	3
32298876	10.1016/j.ejmech.2020.112268	Mycobacterium tuberculosis	2
29598911	10.1016/j.bmcl.2018.03.036	Toxoplasma gondii	2
31381853	10.1021/acs.jmedchem.9b00656	ADMET	2
26552899	10.1016/j.bmc.2015.10.038	Unchecked	2
-	10.6019/CHEMBL3301361	ADMET	2
32631506	10.1016/j.bmcl.2020.127274	Adenosine receptor A1	2
32631506	10.1016/j.bmcl.2020.127274	Adenosine receptor A2a	2
37473690	10.1016/j.ejmech.2023.115631	Nuclear receptor subfamily 1 group I member 3	2
11087572	10.1021/jm000151c	1A9	2
11087572	10.1021/jm000151c	Tubulin	2
11087572	10.1021/jm000151c	SK-MEL-2	2
11087572	10.1021/jm000151c	MCF7	2
11087572	10.1021/jm000151c	PC-3	2
11087572	10.1021/jm000151c	HOS	2
31381853	10.1021/acs.jmedchem.9b00656	Unchecked	2
11087572	10.1021/jm000151c	A549	2

Data from ChEMBL 36 via Core Engine