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Compound Detail

CHEMBL5198581

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c1c(CN2CCCCC2)c(-c2cc3ccc4c(c3cn2)OCO4)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198581
Phase Preclinical
Structure Type MOL
InChI Key USYQRHGGZWJHHN-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
4.35
ALogP
6
HBA
0
HBD
53.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O4
MW 390.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.10

Activity Summary

IC50 14 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCCLM9
CHEMBL5209889
 IC50 5.07 5.07 8560.0 1
HT-29
CHEMBL384
 IC50 4.95 4.95 11250.0 1
Huh-7
CHEMBL614039
 IC50 4.76 4.76 17480.0 1
RKO
CHEMBL614879
 IC50 4.75 4.75 17840.0 1
SW480
CHEMBL612544
 IC50 4.72 4.72 19210.0 1
C6
CHEMBL614657
 IC50 4.67 4.67 21340.0 1
BGC-823
CHEMBL614526
 IC50 4.59 4.59 25450.0 1
MGC-803
CHEMBL3706566
 IC50 4.56 4.56 27750.0 1
HGC-27
CHEMBL1075463
 IC50 4.53 4.53 29540.0 1
HCT-116
CHEMBL394
 IC50 4.48 4.48 33020.0 1
SGC-7901
CHEMBL614909
 IC50 4.48 4.48 33320.0 1
HepG2
CHEMBL395
 IC50 4.24 4.24 58210.0 1
U-87 MG
CHEMBL614247
 IC50 4.19 4.19 64830.0 1
A549
CHEMBL392
 IC50 4.15 4.15 71480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCCLM9 IC50 = 8560.0 nM 5.07 Antiproliferative activity against human HCCLM9 cells measured after 72 hrs by M... 35462164
HT-29 IC50 = 11250.0 nM 4.95 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 35462164
Huh-7 IC50 = 17480.0 nM 4.76 Antiproliferative activity against human Huh-7 cells measured after 72 hrs by MT... 35462164
RKO IC50 = 17840.0 nM 4.75 Antiproliferative activity against human RKO cells measured after 72 hrs by MTT ... 35462164
SW480 IC50 = 19210.0 nM 4.72 Antiproliferative activity against human SW480 cells measured after 72 hrs by MT... 35462164
C6 IC50 = 21340.0 nM 4.67 Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a... 35462164
BGC-823 IC50 = 25450.0 nM 4.59 Antiproliferative activity against human BGC-823 cells measured after 72 hrs by ... 35462164
MGC-803 IC50 = 27750.0 nM 4.56 Antiproliferative activity against human MGC-803 cells measured after 72 hrs by ... 35462164
HGC-27 IC50 = 29540.0 nM 4.53 Antiproliferative activity against human HGC-27 cells measured after 72 hrs by M... 35462164
HCT-116 IC50 = 33020.0 nM 4.48 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 35462164
SGC-7901 IC50 = 33320.0 nM 4.48 Antiproliferative activity against human SGC-7901 cells measured after 72 hrs by... 35462164
HepG2 IC50 = 58210.0 nM 4.24 Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... 35462164
U-87 MG IC50 = 64830.0 nM 4.19 Antiproliferative activity against human U87 cells measured after 72 hrs by MTT ... 35462164
A549 IC50 = 71480.0 nM 4.15 Antiproliferative activity against human A549 cells measured after 72 hrs by MTT... 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