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Compound Detail

CHEMBL6338

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O=c1oc2c(O)c(O)ccc2c2cc(O)c(O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6338
Phase Preclinical
Structure Type MOL
InChI Key NEZDQSKPNPRYAW-UHFFFAOYSA-N
8
Targets
15
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

260.2
MW (Da)
1.77
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8O6
MW 260.20
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 1.06

Activity Summary

IC50 12 meas. best 7.55
Ki 2 meas. best 5.97
Kd 1 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate kinase PKLR
CHEMBL1075126
 IC50 7.55 7.55 28.0 1
Polypeptide N-acetylgalactosaminyltransferase 2
CHEMBL3713355
 Kd 6.53 6.53 294.0 1
Polypeptide N-acetylgalactosaminyltransferase 10
CHEMBL4523371
 IC50 6.48 6.48 330.0 1
Polypeptide N-acetylgalactosaminyltransferase 14
CHEMBL4523427
 IC50 6.34 6.34 460.0 1
Polypeptide N-acetylgalactosaminyltransferase 2
CHEMBL3713355
 IC50 6.12 5.83 760.0 5
Polypeptide N-acetylgalactosaminyltransferase 2
CHEMBL3713355
 Ki 5.97 5.59 1068.0 2
Polypeptide N-acetylgalactosaminyltransferase 3
CHEMBL4523291
 IC50 5.79 5.79 1610.0 1
Polypeptide N-acetylgalactosaminyltransferase 6
CHEMBL4523400
 IC50 5.74 5.74 1830.0 1
Polypeptide N-acetylgalactosaminyltransferase 1
CHEMBL4523282
 IC50 5.61 5.61 2460.0 1
Polypeptide N-acetylgalactosaminyltransferase 13
CHEMBL4523392
 IC50 4.86 4.86 13780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate kinase PKLR IC50 = 28.0 nM 7.55 Inhibition of full length N-terminal His-tagged human PKL (2 to 543 residues) ex... 38471358
Polypeptide N-acetylgalactosaminyltransferase 2 Kd = 294.0 nM 6.53 Binding affinity of human recombinant FLAG-tagged ppGalNAcT2 expressed in HEK293... 31227364
Polypeptide N-acetylgalactosaminyltransferase 10 IC50 = 330.0 nM 6.48 Inhibition of catalytic activity of ppGalNAcT10 (unknown origin) using EA2 pepti... 31227364
Polypeptide N-acetylgalactosaminyltransferase 14 IC50 = 460.0 nM 6.34 Inhibition of catalytic activity of ppGalNAcT14 (unknown origin) using EA2 pepti... 31227364
Polypeptide N-acetylgalactosaminyltransferase 2 IC50 = 760.0 nM 6.12 Inhibition of catalytic activity of human recombinant FLAG-tagged ppGalNAcT2 exp... 31227364
Polypeptide N-acetylgalactosaminyltransferase 2 Ki = 1068.0 nM 5.97 Competitive inhibition of human recombinant FLAG-tagged ppGalNAcT2 expressed in ... 31227364
Polypeptide N-acetylgalactosaminyltransferase 2 IC50 = 1140.0 nM 5.94 Inhibition of catalytic activity of human recombinant FLAG-tagged ppGalNAcT2 usi... 31227364
Polypeptide N-acetylgalactosaminyltransferase 2 IC50 = 1250.0 nM 5.9 Inhibition of catalytic activity of human recombinant FLAG-tagged ppGalNAcT2 usi... 31227364
Polypeptide N-acetylgalactosaminyltransferase 3 IC50 = 1610.0 nM 5.79 Inhibition of catalytic activity of ppGalNAcT3 (unknown origin) using EA2 peptid... 31227364
Polypeptide N-acetylgalactosaminyltransferase 6 IC50 = 1830.0 nM 5.74 Inhibition of catalytic activity of ppGalNAcT6 (unknown origin) using EA2 peptid... 31227364
Polypeptide N-acetylgalactosaminyltransferase 2 IC50 = 2070.0 nM 5.68 Inhibition of catalytic activity of human recombinant FLAG-tagged ppGalNAcT2 usi... 31227364
Polypeptide N-acetylgalactosaminyltransferase 1 IC50 = 2460.0 nM 5.61 Inhibition of catalytic activity of ppGalNAcT1 (unknown origin) using EA2 peptid... 31227364
Polypeptide N-acetylgalactosaminyltransferase 2 IC50 = 3120.0 nM 5.51 Inhibition of catalytic activity of human recombinant FLAG-tagged ppGalNAcT2 W28... 31227364
Polypeptide N-acetylgalactosaminyltransferase 2 Ki = 6150.0 nM 5.21 Non-competitive inhibition of human recombinant FLAG-tagged ppGalNAcT2 expressed... 31227364
Polypeptide N-acetylgalactosaminyltransferase 13 IC50 = 13780.0 nM 4.86 Inhibition of catalytic activity of ppGalNAcT13 (unknown origin) using EA2 pepti... 31227364

Literature References

PubMed DOI Target Context # Activities
31227364 10.1016/j.bmc.2019.06.020 HT-29 21
31227364 10.1016/j.bmc.2019.06.020 Polypeptide N-acetylgalactosaminyltransferase 2 18
31227364 10.1016/j.bmc.2019.06.020 Unchecked 3
31227364 10.1016/j.bmc.2019.06.020 HCT-116 3
31227364 10.1016/j.bmc.2019.06.020 SW480 2
31227364 10.1016/j.bmc.2019.06.020 RKO 2
9871636 10.1016/s0960-894x(97)10197-4 DNA gyrase 1
31227364 10.1016/j.bmc.2019.06.020 Polypeptide N-acetylgalactosaminyltransferase 1 1
31227364 10.1016/j.bmc.2019.06.020 Polypeptide N-acetylgalactosaminyltransferase 13 1
31227364 10.1016/j.bmc.2019.06.020 Polypeptide N-acetylgalactosaminyltransferase 14 1
31227364 10.1016/j.bmc.2019.06.020 Polypeptide N-acetylgalactosaminyltransferase 3 1
31227364 10.1016/j.bmc.2019.06.020 Polypeptide N-acetylgalactosaminyltransferase 6 1
31227364 10.1016/j.bmc.2019.06.020 Polypeptide N-acetylgalactosaminyltransferase 10 1
31227364 10.1016/j.bmc.2019.06.020 UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit 1
36753880 10.1016/j.ejmech.2023.115177 Pyruvate kinase PKLR 1
38471358 10.1016/j.ejmech.2024.116306 Pyruvate kinase PKLR 1

Data from ChEMBL 36 via Core Engine