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Compound Detail

CHEMBL5194242

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CCN(CC)Cc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194242
Phase Preclinical
Structure Type MOL
InChI Key GWNZFSPRBXKWRO-UHFFFAOYSA-N
12
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.20
ALogP
6
HBA
0
HBD
53.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O4
MW 378.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.05

Activity Summary

IC50 13 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCCLM9
CHEMBL5209889
 IC50 5.1 5.1 7930.0 1
HT-29
CHEMBL384
 IC50 4.97 4.97 10820.0 1
Huh-7
CHEMBL614039
 IC50 4.7 4.7 20170.0 1
MGC-803
CHEMBL3706566
 IC50 4.64 4.64 23080.0 1
BGC-823
CHEMBL614526
 IC50 4.64 4.64 22670.0 1
C6
CHEMBL614657
 IC50 4.64 4.64 22680.0 1
HGC-27
CHEMBL1075463
 IC50 4.51 4.51 30970.0 1
SW480
CHEMBL612544
 IC50 4.51 4.51 30540.0 1
HCT-116
CHEMBL394
 IC50 4.48 4.48 33350.0 1
SGC-7901
CHEMBL614909
 IC50 4.44 4.44 36550.0 1
RKO
CHEMBL614879
 IC50 4.29 4.29 51390.0 1
HepG2
CHEMBL395
 IC50 4.14 4.14 71800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCCLM9 IC50 = 7930.0 nM 5.1 Antiproliferative activity against human HCCLM9 cells measured after 72 hrs by M... 35462164
HT-29 IC50 = 10820.0 nM 4.97 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 35462164
Huh-7 IC50 = 20170.0 nM 4.7 Antiproliferative activity against human Huh-7 cells measured after 72 hrs by MT... 35462164
BGC-823 IC50 = 22670.0 nM 4.64 Antiproliferative activity against human BGC-823 cells measured after 72 hrs by ... 35462164
MGC-803 IC50 = 23080.0 nM 4.64 Antiproliferative activity against human MGC-803 cells measured after 72 hrs by ... 35462164
C6 IC50 = 22680.0 nM 4.64 Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a... 35462164
SW480 IC50 = 30540.0 nM 4.51 Antiproliferative activity against human SW480 cells measured after 72 hrs by MT... 35462164
HGC-27 IC50 = 30970.0 nM 4.51 Antiproliferative activity against human HGC-27 cells measured after 72 hrs by M... 35462164
HCT-116 IC50 = 33350.0 nM 4.48 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 35462164
SGC-7901 IC50 = 36550.0 nM 4.44 Antiproliferative activity against human SGC-7901 cells measured after 72 hrs by... 35462164
RKO IC50 = 51390.0 nM 4.29 Antiproliferative activity against human RKO cells measured after 72 hrs by MTT ... 35462164
HepG2 IC50 = 71800.0 nM 4.14 Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... 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