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Compound Detail

CHEMBL5193812

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c1c(CN2CCOCC2)c(-c2cc3ccc4c(c3cn2)OCO4)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5193812
Phase Preclinical
Structure Type MOL
InChI Key QQTYFJJZRJNCTM-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
3.19
ALogP
7
HBA
0
HBD
62.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O5
MW 392.41
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.27

Activity Summary

IC50 6 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.36 4.36 43440.0 1
HCT-116
CHEMBL394
 IC50 4.1 4.1 79730.0 1
C6
CHEMBL614657
 IC50 4.03 4.03 92880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 43440.0 nM 4.36 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 35462164
HCT-116 IC50 = 79730.0 nM 4.1 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 35462164
C6 IC50 = 92880.0 nM 4.03 Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a... 35462164

Literature References

PubMed DOI Target Context # Activities
35462164 10.1016/j.ejmech.2022.114376 HCCLM9 1
35462164 10.1016/j.ejmech.2022.114376 Huh-7 1
35462164 10.1016/j.ejmech.2022.114376 HepG2 1
35462164 10.1016/j.ejmech.2022.114376 HT-29 1
35462164 10.1016/j.ejmech.2022.114376 HCT-116 1
35462164 10.1016/j.ejmech.2022.114376 SW480 1
35462164 10.1016/j.ejmech.2022.114376 RKO 1
35462164 10.1016/j.ejmech.2022.114376 HGC-27 1
35462164 10.1016/j.ejmech.2022.114376 SGC-7901 1
35462164 10.1016/j.ejmech.2022.114376 BGC-823 1
35462164 10.1016/j.ejmech.2022.114376 MGC-803 1
35462164 10.1016/j.ejmech.2022.114376 C6 1
35462164 10.1016/j.ejmech.2022.114376 U-87 MG 1
35462164 10.1016/j.ejmech.2022.114376 A549 1
35462164 10.1016/j.ejmech.2022.114376 L02 1

Data from ChEMBL 36 via Core Engine