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Compound Detail

CHEMBL5193940

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Oc1c(Cc2nccc3cc4c(cc23)OCO4)ccc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5193940
Phase Preclinical
Structure Type MOL
InChI Key IBTIAHIKYREGAG-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

323.3
MW (Da)
2.99
ALogP
6
HBA
1
HBD
70.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13NO5
MW 323.30
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.65

Activity Summary

IC50 5 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 5.29 5.29 5100.0 2
HGC-27
CHEMBL1075463
 IC50 5.12 5.12 7600.0 2
GES1
CHEMBL4296415
 IC50 4.01 4.01 98400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 29500.0 ng.hr.mL-1 Rattus norvegicus
Cmax 27528.61 nM Rattus norvegicus
T1/2 2.3 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 5100.0 nM 5.29 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 35286954
MGC-803 IC50 = 5100.0 nM 5.29 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 38107174
HGC-27 IC50 = 7600.0 nM 5.12 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 35286954
HGC-27 IC50 = 7600.0 nM 5.12 Cytotoxicity against human HGC-27 cells measured after 48 hrs by MTT assay 38107174
GES1 IC50 = 98400.0 nM 4.01 Antiproliferative activity against human GES1 cells assessed as reduction in cel... 35286954

Literature References

PubMed DOI Target Context # Activities
35286954 10.1016/j.bmc.2022.116705 MGC-803 22
35286954 10.1016/j.bmc.2022.116705 HGC-27 17
35286954 10.1016/j.bmc.2022.116705 Unchecked 11
35286954 10.1016/j.bmc.2022.116705 ADMET 6
35286954 10.1016/j.bmc.2022.116705 GES1 1
38107174 10.1039/d3md00248a HGC-27 1
38107174 10.1039/d3md00248a MGC-803 1

Data from ChEMBL 36 via Core Engine