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Compound Detail

CHEMBL3527329

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O=c1c(-c2ccc(O)cc2)coc2cc3c(c(O)c12)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3527329
Phase Preclinical
Structure Type MOL
InChI Key NUGRQNBDTZWXTP-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
8
PK Parameters
16
Publications
0
Known Names

Molecular Properties

298.2
MW (Da)
2.60
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.72
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 C16H10O6
MW 298.25
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.49

Activity Summary

Ki 13 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-glucuronosyltransferase 1A1
CHEMBL1287617
 Ki 5.07 4.96 8500.0 2
UDP-glucuronosyltransferase 1A8
CHEMBL1743318
 Ki 4.65 4.64 22600.0 2
Liver microsome
CHEMBL2367428
 Ki 4.35 4.265 44700.0 2
ADMET
CHEMBL612558
 Ki 4.31 4.31 49100.0 1
Liver microsome
CHEMBL2367379
 Ki 4.29 4.15 50900.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 99900.0 mL.min-1.g-1 Homo sapiens
CL 53300.0 mL.min-1.g-1 Homo sapiens
CL 27200.0 mL.min-1.g-1 Homo sapiens
CL 20200.0 mL.min-1.g-1 Homo sapiens
CL 3900.0 mL.min-1.g-1 Homo sapiens
CL 71800.0 mL.min-1.g-1 Sus scrofa
CL 51000.0 mL.min-1.g-1 Rattus norvegicus
CL 48500.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UDP-glucuronosyltransferase 1A1 Ki = 8500.0 nM 5.07 Substrate inhibition of human recombinant UGT1A1 assessed as IRI-O-5-monoglucuro... 21177485
UDP-glucuronosyltransferase 1A1 Ki = 14100.0 nM 4.85 Substrate inhibition of human recombinant UGT1A1 assessed as IRI-O-4'-monoglucur... 21177485
UDP-glucuronosyltransferase 1A8 Ki = 22600.0 nM 4.65 Substrate inhibition of human recombinant UGT1A8 assessed as IRI-O-5-monoglucuro... 21177485
UDP-glucuronosyltransferase 1A8 Ki = 23400.0 nM 4.63 Substrate inhibition of human recombinant UGT1A8 assessed as IRI-O-4'-monoglucur... 21177485
Liver microsome Ki = 44700.0 nM 4.35 Drug metabolism in Sprague-Dawley rat liver microsomes assessed as substrate inh... 21177485
ADMET Ki = 49100.0 nM 4.31 Drug metabolism in pig liver microsomes assessed as substrate inhibition of IRI-... 21177485
Liver microsome Ki = 50900.0 nM 4.29 Drug metabolism in human liver microsomes assessed as substrate inhibition of IR... 21177485
Liver microsome Ki = 65300.0 nM 4.18 Drug metabolism in Sprague-Dawley rat liver microsomes assessed as substrate inh... 21177485
Liver microsome Ki = 96900.0 nM 4.01 Drug metabolism in human liver microsomes assessed as substrate inhibition of IR... 21177485

Literature References

PubMed DOI Target Context # Activities
34813298 10.1021/acs.jnatprod.1c00835 Unchecked 17
21177485 10.1124/dmd.110.033076 Liver microsome 14
34813298 10.1021/acs.jnatprod.1c00835 Estrogen receptor 11
21177485 10.1124/dmd.110.033076 UDP-glucuronosyltransferase 1A1 9
21177485 10.1124/dmd.110.033076 UDP-glucuronosyltransferase 1A8 9
21177485 10.1124/dmd.110.033076 UDP-glucuronosyltransferase 1A10 8
21177485 10.1124/dmd.110.033076 ADMET 7
21177485 10.1124/dmd.110.033076 UDP-glucuronosyltransferase 1A7 6
21177485 10.1124/dmd.110.033076 UDP-glucuronosyltransferase 1A9 5
30199256 10.1021/acs.jnatprod.8b00131 Progesterone receptor 5
34813298 10.1021/acs.jnatprod.1c00835 Glucocorticoid receptor 4
30199256 10.1021/acs.jnatprod.8b00131 PEO1 2
34813298 10.1021/acs.jnatprod.1c00835 Ishikawa 2
34813298 10.1021/acs.jnatprod.1c00835 OVCAR-5 2
21177485 10.1124/dmd.110.033076 UDP-glucuronosyltransferase 2B15 1
34813298 10.1021/acs.jnatprod.1c00835 Mus musculus 1

Data from ChEMBL 36 via Core Engine