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Compound Detail

CHEMBL5207176

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c1c(CN2CCCCCC2)c(-c2cc3ccc4c(c3cn2)OCO4)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5207176
Phase Preclinical
Structure Type MOL
InChI Key KGYHKHZROFSQOS-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.74
ALogP
6
HBA
0
HBD
53.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O4
MW 404.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.10

Activity Summary

IC50 15 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 5.71 5.71 1930.0 1
HCCLM9
CHEMBL5209889
 IC50 5.68 5.68 2100.0 1
HT-29
CHEMBL384
 IC50 5.27 5.27 5350.0 1
SW480
CHEMBL612544
 IC50 5.08 5.08 8360.0 1
HCT-116
CHEMBL394
 IC50 4.94 4.94 11390.0 1
HGC-27
CHEMBL1075463
 IC50 4.91 4.91 12370.0 1
C6
CHEMBL614657
 IC50 4.89 4.89 12880.0 1
RKO
CHEMBL614879
 IC50 4.75 4.75 17740.0 1
BGC-823
CHEMBL614526
 IC50 4.73 4.73 18550.0 1
MGC-803
CHEMBL3706566
 IC50 4.7 4.7 19900.0 1
A549
CHEMBL392
 IC50 4.64 4.64 22910.0 1
HepG2
CHEMBL395
 IC50 4.59 4.59 25840.0 1
SGC-7901
CHEMBL614909
 IC50 4.46 4.46 34790.0 1
U-87 MG
CHEMBL614247
 IC50 4.26 4.26 54620.0 1
L02
CHEMBL4296457
 IC50 4.17 4.17 68030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 1930.0 nM 5.71 Antiproliferative activity against human Huh-7 cells measured after 72 hrs by MT... 35462164
HCCLM9 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human HCCLM9 cells measured after 72 hrs by M... 35462164
HT-29 IC50 = 5350.0 nM 5.27 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 35462164
SW480 IC50 = 8360.0 nM 5.08 Antiproliferative activity against human SW480 cells measured after 72 hrs by MT... 35462164
HCT-116 IC50 = 11390.0 nM 4.94 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 35462164
HGC-27 IC50 = 12370.0 nM 4.91 Antiproliferative activity against human HGC-27 cells measured after 72 hrs by M... 35462164
C6 IC50 = 12880.0 nM 4.89 Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a... 35462164
RKO IC50 = 17740.0 nM 4.75 Antiproliferative activity against human RKO cells measured after 72 hrs by MTT ... 35462164
BGC-823 IC50 = 18550.0 nM 4.73 Antiproliferative activity against human BGC-823 cells measured after 72 hrs by ... 35462164
MGC-803 IC50 = 19900.0 nM 4.7 Antiproliferative activity against human MGC-803 cells measured after 72 hrs by ... 35462164
A549 IC50 = 22910.0 nM 4.64 Antiproliferative activity against human A549 cells measured after 72 hrs by MTT... 35462164
HepG2 IC50 = 25840.0 nM 4.59 Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... 35462164
SGC-7901 IC50 = 34790.0 nM 4.46 Antiproliferative activity against human SGC-7901 cells measured after 72 hrs by... 35462164
U-87 MG IC50 = 54620.0 nM 4.26 Antiproliferative activity against human U87 cells measured after 72 hrs by MTT ... 35462164
L02 IC50 = 68030.0 nM 4.17 Cytotoxicity against human L02 cells measured after 72 hrs by MTT assay 35462164

Literature References

PubMed DOI Target Context # Activities
35462164 10.1016/j.ejmech.2022.114376 Huh-7 31
35462164 10.1016/j.ejmech.2022.114376 HCCLM9 31
35462164 10.1016/j.ejmech.2022.114376 Unchecked 8
35462164 10.1016/j.ejmech.2022.114376 ADMET 3
35462164 10.1016/j.ejmech.2022.114376 DNA topoisomerase 1 2
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
35462164 10.1016/j.ejmech.2022.114376 DNA topoisomerase 2-alpha 1
35462164 10.1016/j.ejmech.2022.114376 HT-29 1
35462164 10.1016/j.ejmech.2022.114376 HepG2 1

Data from ChEMBL 36 via Core Engine