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Compound Detail

CHEMBL3222137

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O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(O)noc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3222137
Phase Preclinical
Structure Type MOL
InChI Key DALCQQSLNPLQFZ-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
4
PK Parameters
18
Publications
0
Known Names

Molecular Properties

517.5
MW (Da)
5.39
ALogP
8
HBA
3
HBD
139.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27NO8
MW 517.53
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.10

Activity Summary

Ki 9 meas. best 5.81
IC50 3 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-glucuronosyltransferase 1A1
CHEMBL1287617
 Ki 5.81 5.57 1540.0 2
UDP-glucuronosyltransferase 1A3
CHEMBL3542435
 Ki 5.59 5.23 2550.0 2
ADMET
CHEMBL612558
 Ki 5.58 4.91 2640.0 2
UDP-glucuronosyltransferase 1A8
CHEMBL1743318
 Ki 5.44 5.44 3640.0 1
Transcription factor Jun
CHEMBL4977
 IC50 5.0 5.0 10000.0 2
Liver microsome
CHEMBL2367379
 Ki 4.88 4.725 13200.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 39.6 mL.min-1.kg-1 Homo sapiens
CL 3.68 mL.min-1.kg-1 Homo sapiens
CL 17.5 mL.min-1.kg-1 Homo sapiens
CL 3.12 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UDP-glucuronosyltransferase 1A1 Ki = 1540.0 nM 5.81 Substrate inhibition of human UGT1A1-mediated T-5224 acyl O-glucuronide formatio... 21346002
UDP-glucuronosyltransferase 1A3 Ki = 2550.0 nM 5.59 Substrate inhibition of human UGT1A3-mediated T-5224 hydroxyl O-glucuronide form... 21346002
ADMET Ki = 2640.0 nM 5.58 Substrate inhibition of T-5224 acyl O-glucuronide formation in human intestinal ... 21346002
UDP-glucuronosyltransferase 1A8 Ki = 3640.0 nM 5.44 Substrate inhibition of human UGT1A8-mediated T-5224 hydroxyl O-glucuronide form... 21346002
UDP-glucuronosyltransferase 1A1 Ki = 4670.0 nM 5.33 Substrate inhibition of human UGT1A1-mediated T-5224 hydroxyl O-glucuronide form... 21346002
Transcription factor Jun IC50 = 10000.0 nM 5.0 Inhibition of AP-1 bZIP domain DNA binding activity (unknown origin) by ELISA 24831826
Transcription factor Jun IC50 = 10000.0 nM 5.0 Inhibition of AP-1 (unknown origin) expressed in TPA-stimulated mouse NIH3T3 cel... 24831826
Liver microsome Ki = 13200.0 nM 4.88 Substrate inhibition of T-5224 acyl O-glucuronide formation in human liver micro... 21346002
UDP-glucuronosyltransferase 1A3 Ki = 13500.0 nM 4.87 Substrate inhibition of human UGT1A3-mediated T-5224 acyl O-glucuronide formatio... 21346002
Liver microsome Ki = 27000.0 nM 4.57 Substrate inhibition of T-5224 hydroxyl O-glucuronide formation in human liver m... 21346002
ADMET Ki = 58000.0 nM 4.24 Substrate inhibition of T-5224 hydroxyl O-glucuronide formation in human intesti... 21346002

Literature References

PubMed DOI Target Context # Activities
21346002 10.1124/dmd.110.037952 Liver microsome 16
21346002 10.1124/dmd.110.037952 UDP-glucuronosyltransferase 1A1 16
21346002 10.1124/dmd.110.037952 ADMET 14
21346002 10.1124/dmd.110.037952 UDP-glucuronosyltransferase 1A3 14
21346002 10.1124/dmd.110.037952 UDP-glucuronosyltransferase 1A8 7
24831826 10.1021/jm5004733 Transcription factor Jun 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
21346002 10.1124/dmd.110.037952 Cytochrome P450 2C19 1
21346002 10.1124/dmd.110.037952 Cytochrome P450 2E1 1
21346002 10.1124/dmd.110.037952 Cytochrome P450 3A4 1
21346002 10.1124/dmd.110.037952 Cytochrome P450 2C8 1
21346002 10.1124/dmd.110.037952 Cytochrome P450 2B6 1
21346002 10.1124/dmd.110.037952 Cytochrome P450 2A6 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
21346002 10.1124/dmd.110.037952 Cytochrome P450 1A2 1
- 10.1039/C2MD00289B Transcription factor AP1 1

Data from ChEMBL 36 via Core Engine