Compound Detail

CHEMBL449635

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COc1ccc(C(N)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL449635
Phase	Preclinical
Structure Type	MOL
InChI Key	GUCPYIYFQVTFSI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

151.2

MW (Da)

0.79

ALogP

HBA

HBD

52.3

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.56

Ki 4 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.21	6.74	62.0	2
Carbonic anhydrase 2 CHEMBL205	Ki	5.66	5.66	2180.0	1
Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708	IC50	5.56	5.555	2754.2	2
Carbonic anhydrase 1 CHEMBL261	Ki	5.36	5.36	4340.0	1
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	4.24	4.24	57000.0	1
Protein mono-ADP-ribosyltransferase PARP4 CHEMBL6142	IC50	4.19	4.19	65000.0	1
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	4.11	4.11	77000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	62.0	nM	7.21	Inhibition of Cryptococcus neoformans Can2 beta-carbonic anhydrase by stopped fl...	21402476
Unchecked	Ki	=	540.0	nM	6.27	Inhibition of Candida albicans Nce103 beta-carbonic anhydrase by stopped flow CO...	21402476
Carbonic anhydrase 2	Ki	=	2180.0	nM	5.66	Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration...	21402476
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	2754.23	nM	5.56	Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expresse...	30006177
Protein mono-ADP-ribosyltransferase PARP10	IC50	=	2800.0	nM	5.55	Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expresse...	30006177
Carbonic anhydrase 1	Ki	=	4340.0	nM	5.36	Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration...	21402476
Poly [ADP-ribose] polymerase 1	IC50	=	57000.0	nM	4.24	Inhibition of N-terminal His-tagged human ARTD1 (1 to 1014 residues) expressed i...	30006177
Protein mono-ADP-ribosyltransferase PARP4	IC50	=	65000.0	nM	4.19	Inhibition of N-terminal His-tagged human ARTD4 (250 to 565 residues) expressed ...	30006177
Poly [ADP-ribose] polymerase 2	IC50	=	77000.0	nM	4.11	Inhibition of N-terminal His-tagged thioredoxin-fused human ARTD2 (1 to 583 resi...	30006177

PubMed	DOI	Target Context	# Activities
21402476	10.1016/j.bmcl.2011.02.057	Unchecked	4
30006177	10.1016/j.ejmech.2018.06.047	Protein mono-ADP-ribosyltransferase PARP10	3
30006177	10.1016/j.ejmech.2018.06.047	Zinc finger CCCH-type antiviral protein 1	1
30006177	10.1016/j.ejmech.2018.06.047	Poly [ADP-ribose] polymerase 1	1
30006177	10.1016/j.ejmech.2018.06.047	Protein mono-ADP-ribosyltransferase PARP3	1
30006177	10.1016/j.ejmech.2018.06.047	Protein mono-ADP-ribosyltransferase PARP4	1
30006177	10.1016/j.ejmech.2018.06.047	Poly [ADP-ribose] polymerase tankyrase-1	1
30006177	10.1016/j.ejmech.2018.06.047	Poly [ADP-ribose] polymerase tankyrase-2	1
30006177	10.1016/j.ejmech.2018.06.047	Protein mono-ADP-ribosyltransferase PARP15	1
30006177	10.1016/j.ejmech.2018.06.047	Protein mono-ADP-ribosyltransferase PARP14	1
30006177	10.1016/j.ejmech.2018.06.047	Protein mono-ADP-ribosyltransferase PARP12	1
30006177	10.1016/j.ejmech.2018.06.047	Protein mono-ADP-ribosyltransferase PARP16	1
30006177	10.1016/j.ejmech.2018.06.047	Protein mono-ADP-ribosyltransferase PARP9	1
19064318	10.1016/j.bmcl.2008.11.021	Bacillus subtilis	1
29433927	10.1016/j.bmcl.2018.01.058	Nicotinamide N-methyltransferase	1
26220158	10.1016/j.bmcl.2015.07.016	Unchecked	1
321782	10.1021/jm00214a001	Alcohol dehydrogenase	1
24262887	10.1016/j.bmc.2013.10.037	Indoleamine 2,3-dioxygenase 1	1
21402476	10.1016/j.bmcl.2011.02.057	Carbonic anhydrase 2	1
21402476	10.1016/j.bmcl.2011.02.057	Carbonic anhydrase 1	1

Data from ChEMBL 36 via Core Engine