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Compound Detail

CHEMBL5191412

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

Basic Information

ChEMBL ID CHEMBL5191412
Phase Preclinical
Structure Type MOL
InChI Key KZQKDZDBFPECEU-UHFFFAOYSA-N
14
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
4.98
ALogP
6
HBA
0
HBD
53.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O4
MW 406.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.19

Activity Summary

IC50 15 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCCLM9
CHEMBL5209889
 IC50 5.31 5.31 4870.0 1
HT-29
CHEMBL384
 IC50 5.15 5.15 7100.0 1
HGC-27
CHEMBL1075463
 IC50 5.08 5.08 8320.0 1
HCT-116
CHEMBL394
 IC50 4.98 4.98 10580.0 1
Huh-7
CHEMBL614039
 IC50 4.81 4.81 15370.0 1
C6
CHEMBL614657
 IC50 4.8 4.8 15870.0 1
HepG2
CHEMBL395
 IC50 4.79 4.79 16390.0 1
MGC-803
CHEMBL3706566
 IC50 4.69 4.69 20240.0 1
SW480
CHEMBL612544
 IC50 4.68 4.68 20760.0 1
BGC-823
CHEMBL614526
 IC50 4.65 4.65 22240.0 1
RKO
CHEMBL614879
 IC50 4.57 4.57 27140.0 1
SGC-7901
CHEMBL614909
 IC50 4.57 4.57 27230.0 1
A549
CHEMBL392
 IC50 4.55 4.55 28290.0 1
U-87 MG
CHEMBL614247
 IC50 4.23 4.23 58540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCCLM9 IC50 = 4870.0 nM 5.31 Antiproliferative activity against human HCCLM9 cells measured after 72 hrs by M... 35462164
HT-29 IC50 = 7100.0 nM 5.15 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 35462164
HGC-27 IC50 = 8320.0 nM 5.08 Antiproliferative activity against human HGC-27 cells measured after 72 hrs by M... 35462164
HCT-116 IC50 = 10580.0 nM 4.98 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 35462164
Huh-7 IC50 = 15370.0 nM 4.81 Antiproliferative activity against human Huh-7 cells measured after 72 hrs by MT... 35462164
C6 IC50 = 15870.0 nM 4.8 Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a... 35462164
HepG2 IC50 = 16390.0 nM 4.79 Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... 35462164
MGC-803 IC50 = 20240.0 nM 4.69 Antiproliferative activity against human MGC-803 cells measured after 72 hrs by ... 35462164
SW480 IC50 = 20760.0 nM 4.68 Antiproliferative activity against human SW480 cells measured after 72 hrs by MT... 35462164
BGC-823 IC50 = 22240.0 nM 4.65 Antiproliferative activity against human BGC-823 cells measured after 72 hrs by ... 35462164
RKO IC50 = 27140.0 nM 4.57 Antiproliferative activity against human RKO cells measured after 72 hrs by MTT ... 35462164
SGC-7901 IC50 = 27230.0 nM 4.57 Antiproliferative activity against human SGC-7901 cells measured after 72 hrs by... 35462164
A549 IC50 = 28290.0 nM 4.55 Antiproliferative activity against human A549 cells measured after 72 hrs by MTT... 35462164
U-87 MG IC50 = 58540.0 nM 4.23 Antiproliferative activity against human U87 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