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Compound Detail

CHEMBL5192088

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CN1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5192088
Phase Preclinical
Structure Type MOL
InChI Key GVDZELNIMNIXJF-UHFFFAOYSA-N
14
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
3.11
ALogP
7
HBA
0
HBD
56.3
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 C23H23N3O4
MW 405.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.18

Activity Summary

IC50 15 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.85 4.85 14170.0 1
C6
CHEMBL614657
 IC50 4.57 4.57 27010.0 1
Huh-7
CHEMBL614039
 IC50 4.54 4.54 29030.0 1
BGC-823
CHEMBL614526
 IC50 4.51 4.51 30570.0 1
RKO
CHEMBL614879
 IC50 4.47 4.47 33710.0 1
HCCLM9
CHEMBL5209889
 IC50 4.45 4.45 35240.0 1
MGC-803
CHEMBL3706566
 IC50 4.41 4.41 38590.0 1
HGC-27
CHEMBL1075463
 IC50 4.4 4.4 40000.0 1
SGC-7901
CHEMBL614909
 IC50 4.35 4.35 44230.0 1
HCT-116
CHEMBL394
 IC50 4.26 4.26 54610.0 1
HepG2
CHEMBL395
 IC50 4.19 4.19 64730.0 1
SW480
CHEMBL612544
 IC50 4.15 4.15 70390.0 1
A549
CHEMBL392
 IC50 4.12 4.12 76220.0 1
L02
CHEMBL4296457
 IC50 4.09 4.09 81980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 14170.0 nM 4.85 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 35462164
C6 IC50 = 27010.0 nM 4.57 Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a... 35462164
Huh-7 IC50 = 29030.0 nM 4.54 Antiproliferative activity against human Huh-7 cells measured after 72 hrs by MT... 35462164
BGC-823 IC50 = 30570.0 nM 4.51 Antiproliferative activity against human BGC-823 cells measured after 72 hrs by ... 35462164
RKO IC50 = 33710.0 nM 4.47 Antiproliferative activity against human RKO cells measured after 72 hrs by MTT ... 35462164
HCCLM9 IC50 = 35240.0 nM 4.45 Antiproliferative activity against human HCCLM9 cells measured after 72 hrs by M... 35462164
MGC-803 IC50 = 38590.0 nM 4.41 Antiproliferative activity against human MGC-803 cells measured after 72 hrs by ... 35462164
HGC-27 IC50 = 40000.0 nM 4.4 Antiproliferative activity against human HGC-27 cells measured after 72 hrs by M... 35462164
SGC-7901 IC50 = 44230.0 nM 4.35 Antiproliferative activity against human SGC-7901 cells measured after 72 hrs by... 35462164
HCT-116 IC50 = 54610.0 nM 4.26 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 35462164
HepG2 IC50 = 64730.0 nM 4.19 Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... 35462164
SW480 IC50 = 70390.0 nM 4.15 Antiproliferative activity against human SW480 cells measured after 72 hrs by MT... 35462164
A549 IC50 = 76220.0 nM 4.12 Antiproliferative activity against human A549 cells measured after 72 hrs by MTT... 35462164
L02 IC50 = 81980.0 nM 4.09 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 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