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Compound Detail

CHEMBL206452

CATECHIN
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Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206452
Name CATECHIN
Phase Preclinical
Structure Type MOL
InChI Key PFTAWBLQPZVEMU-UHFFFAOYSA-N
15
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
1.55
ALogP
6
HBA
5
HBD
110.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H14O6
MW 290.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 2.30

Activity Summary

Ki 13 meas. best 6.35
IC50 6 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.35 6.35 450.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.74 5.74 1840.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.62 5.62 2420.0 1
Radical scavenging activity
CHEMBL613712
 IC50 5.6 5.6 2530.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.45 5.45 3580.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.4 5.4 4020.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.38 5.38 4210.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.33 5.33 4720.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.31 5.31 4910.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.31 5.31 4900.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.3 5.3 5030.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 5.12 5.12 7680.0 1
No relevant target
CHEMBL2362975
 IC50 5.0 5.0 10000.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 4.98 4.98 10510.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 4.94 4.94 11550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 450.0 nM 6.35 Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow CO2 hydra... 20674354
Carbonic anhydrase 2 Ki = 1840.0 nM 5.74 Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydra... 20674354
Carbonic anhydrase 1 Ki = 2420.0 nM 5.62 Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydra... 20674354
Radical scavenging activity IC50 = 2530.0 nM 5.6 Antioxidant activity assessed as DPPH radical scavenging activity 12932126
Carbonic anhydrase 3 Ki = 3580.0 nM 5.45 Inhibition of human carbonic anhydrase 3 after 15 mins by stopped flow CO2 hydra... 20674354
Carbonic anhydrase 5B, mitochondrial Ki = 4020.0 nM 5.4 Inhibition of human carbonic anhydrase 5b after 15 mins by stopped flow CO2 hydr... 20674354
Carbonic anhydrase 5A, mitochondrial Ki = 4210.0 nM 5.38 Inhibition of human carbonic anhydrase 5a after 15 mins by stopped flow CO2 hydr... 20674354
Carbonic anhydrase 12 Ki = 4720.0 nM 5.33 Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydr... 20674354
Carbonic anhydrase 4 Ki = 4900.0 nM 5.31 Inhibition of human carbonic anhydrase 4 after 15 mins by stopped flow CO2 hydra... 20674354
Carbonic anhydrase 6 Ki = 4910.0 nM 5.31 Inhibition of human carbonic anhydrase 6 after 15 mins by stopped flow CO2 hydra... 20674354
Carbonic anhydrase 9 Ki = 5030.0 nM 5.3 Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydra... 20674354
Carbonic anhydrase 15 Ki = 7680.0 nM 5.12 Inhibition of mouse carbonic anhydrase 15 after 15 mins by stopped flow CO2 hydr... 20674354
No relevant target IC50 = 10000.0 nM 5.0 DPPH radical scavenging activity 18020420
Carbonic anhydrase 13 Ki = 10510.0 nM 4.98 Inhibition of human carbonic anhydrase 13 after 15 mins by stopped flow CO2 hydr... 20674354
Carbonic anhydrase 14 Ki = 11550.0 nM 4.94 Inhibition of human carbonic anhydrase 14 after 15 mins by stopped flow CO2 hydr... 20674354

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-9989-x Rattus norvegicus 35
21805983 10.1021/np200011a Caenorhabditis elegans 11
24360830 10.1016/j.bmc.2013.12.003 THP-1 5
20014752 10.1021/tx900326k Hepatotoxicity 3
23978357 10.1016/j.bmc.2013.07.049 THP-1 3
19944611 10.1016/j.bmc.2009.11.015 No relevant target 3
18640042 10.1016/j.bmc.2008.06.049 Neuraminidase 3
10096863 10.1021/np9801559 NON-PROTEIN TARGET 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
24050300 10.1021/np4005163 NON-PROTEIN TARGET 2
- 10.1007/s00044-012-9987-z NON-PROTEIN TARGET 2
31493745 10.1016/j.ejmech.2019.111644 Unchecked 2
16458004 10.1016/j.bmcl.2005.12.078 Radical scavenging activity 2
18507367 10.1021/jm800115x Alpha-amylase 1A 2
11325231 10.1021/np000421u NON-PROTEIN TARGET 2
24245939 10.1021/np400518k HT-22 2
23933533 10.1016/j.ejmech.2013.06.016 NON-PROTEIN TARGET 2
12932126 10.1021/np030065q Artemia 1
18403057 10.1016/j.ejmech.2008.03.001 No relevant target 1
19303782 10.1016/j.bmc.2009.02.057 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine