Compound Detail

CHEMBL441343

PARABEN

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O=C(O)c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL441343
Name	PARABEN
Phase	Preclinical
Structure Type	MOL
InChI Key	FJKROLUGYXJWQN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

138.1

MW (Da)

1.09

ALogP

HBA

HBD

57.5

PSA (Å²)

0.61

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	C7H6O3
MW	138.12
Aromatic Rings	1
Heavy Atoms	10
NP-Likeness	0.38

Activity Summary

Ki 30 meas. best 6.06

IC50 14 meas. best 6.7

EC50 1 meas. best 8.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(1A) dopamine receptor CHEMBL2056	EC50	8.96	8.96	1.1	1
Mus musculus CHEMBL375	IC50	6.7	6.7	200.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	6.06	5.3333	870.0	3
Carbonic anhydrase 1 CHEMBL261	Ki	6.04	5.3533	920.0	3
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.43	5.235	3670.0	2
Carbonic anhydrase 9 CHEMBL3594	Ki	5.43	5.43	3730.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	5.39	5.39	4080.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.32	5.26	4800.0	2
Unchecked CHEMBL612545	Ki	5.31	5.31	4900.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	5.24	5.09	5700.0	2
Carbonic anhydrase 14 CHEMBL3510	Ki	5.21	4.835	6160.0	2
Carbonic anhydrase 3 CHEMBL2885	Ki	5.18	5.18	6610.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.15	5.065	7130.0	2
Carbonic anhydrase 4 CHEMBL3729	Ki	5.11	5.11	7780.0	1
Carbonic anhydrase 13 CHEMBL2186	Ki	5.11	4.59	7790.0	2
Carbonic anhydrase CHEMBL1795125	Ki	5.07	5.07	8460.0	1
Tyrosinase CHEMBL1973	IC50	5.03	5.03	9350.0	1
Unchecked CHEMBL612545	IC50	5.03	5.03	9300.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.03	5.03	9320.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.48	4.2767	33300.0	3
HeLa CHEMBL399	IC50	4.44	4.44	36200.0	1
RAW264.7 CHEMBL612557	IC50	4.14	4.14	72800.0	1
LoVo CHEMBL614721	IC50	4.03	4.03	94000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	50.0	hr	Homo sapiens
T1/2	0.03	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(1A) dopamine receptor	EC50	=	1.11	nM	8.96	Positive allosteric modulation of human D1R expressed in HEK293 cells assessed a...	30525590
Mus musculus	IC50	=	200.0	nM	6.7	Antihemorrhagic activity in ddY mouse assessed as inhibition of Protobothrops fl...	22047800
Carbonic anhydrase 2	Ki	=	870.0	nM	6.06	Inhibition of human CA2 by stopped-flow CO2 hydration assay	20185318
Carbonic anhydrase 1	Ki	=	920.0	nM	6.04	Inhibition of human CA1 by stopped-flow CO2 hydration assay	20185318
Carbonic anhydrase 5A, mitochondrial	Ki	=	3670.0	nM	5.43	Inhibition of human CA5A by stopped-flow CO2 hydration assay	20185318
Carbonic anhydrase 9	Ki	=	3730.0	nM	5.43	Inhibition of human CA9 by stopped-flow CO2 hydration assay	20185318
Carbonic anhydrase 7	Ki	=	4080.0	nM	5.39	Inhibition of human CA7 by stopped-flow CO2 hydration assay	20185318
Carbonic anhydrase 12	Ki	=	4800.0	nM	5.32	Inhibition of human carbonic anhydrase 12 catalytic domain by stopped-flow CO2 h...	18579385
Unchecked	Ki	=	4900.0	nM	5.31	Inhibition of Malassezia globosa recombinant beta-carbonic anhydrase preincubate...	28343756
Carbonic anhydrase 6	Ki	=	5700.0	nM	5.24	Inhibition of human CA6 by stopped-flow CO2 hydration assay	20185318
Carbonic anhydrase 14	Ki	=	6160.0	nM	5.21	Inhibition of human CA14 by stopped-flow CO2 hydration assay	20185318
Carbonic anhydrase 12	Ki	=	6270.0	nM	5.2	Inhibition of human CA12 by stopped-flow CO2 hydration assay	20185318
Carbonic anhydrase 3	Ki	=	6610.0	nM	5.18	Inhibition of human CA3 by stopped-flow CO2 hydration assay	20185318
Carbonic anhydrase 5B, mitochondrial	Ki	=	7130.0	nM	5.15	Inhibition of human CA5B by stopped-flow CO2 hydration assay	20185318
Carbonic anhydrase 4	Ki	=	7780.0	nM	5.11	Inhibition of human CA4 by stopped-flow CO2 hydration assay	20185318
Carbonic anhydrase 13	Ki	=	7790.0	nM	5.11	Inhibition of mouse CA13 by stopped-flow CO2 hydration assay	20185318
Carbonic anhydrase	Ki	=	8460.0	nM	5.07	Inhibition of Dicentrarchus labrax CA using 4-nitrophenylacetate substrate by es...	21669522
Carbonic anhydrase 5A, mitochondrial	Ki	=	9200.0	nM	5.04	Inhibition of human carbonic anhydrase 5A by stopped-flow CO2 hydration assay	18579385
Carbonic anhydrase 15	Ki	=	9320.0	nM	5.03	Inhibition of mouse recombinant carbonic anhydrase 15 by stopped-flow CO2 hydras...	18501600
Unchecked	IC50	=	9300.0	nM	5.03	Inhibition of tyrosinase using L-dihydroxyphenylalanine as substrate preincubate...	23113717

Literature References

PubMed	DOI	Target Context	# Activities
21780738	10.1021/jf201611b	Heterodera zeae	36
37355024	10.1016/j.bmcl.2023.129386	Unchecked	9
3599019	10.1021/jm00390a002	No relevant target	6
21696954	10.1016/j.bmcl.2011.05.089	NON-PROTEIN TARGET	4
6802973	10.1021/jm00345a016	No relevant target	4
-	10.1021/np50077a009	Cornus florida	3
29676912	10.1021/acs.jnatprod.7b00707	Peroxisome proliferator-activated receptor alpha	3
1527790	10.1021/jm00096a014	ADMET	3
29676912	10.1021/acs.jnatprod.7b00707	Peroxisome proliferator-activated receptor gamma	3
26719209	10.1016/j.bmc.2015.12.021	Amyloid-beta precursor protein	3
28343756	10.1016/j.bmc.2017.03.026	Unchecked	3
-	10.1584/jpestics.G10-84	Ralstonia solanacearum	2
17258462	10.1016/j.bmc.2006.12.038	Unchecked	2
7623048	10.1021/np50119a013	Tyrosinase	2
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1-6	2
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A9	2
24268551	10.1016/j.bmcl.2013.10.066	Tyrosinase	2
12083872	10.1021/jf020088v	Saccharomyces cerevisiae	2
3820215	10.1021/jm00386a001	Homo sapiens	2
23113717	10.1021/np300576w	Unchecked	2

Data from ChEMBL 36 via Core Engine