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Compound Detail

CHEMBL5208456

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c1c(CN2CCC2)c(-c2cc3ccc4c(c3cn2)OCO4)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208456
Phase Preclinical
Structure Type MOL
InChI Key YKQMGFLWYMLIGV-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.56
ALogP
6
HBA
0
HBD
53.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O4
MW 362.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.11

Activity Summary

IC50 14 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.82 4.82 15000.0 1
HCCLM9
CHEMBL5209889
 IC50 4.71 4.71 19320.0 1
A549
CHEMBL392
 IC50 4.61 4.61 24500.0 1
Huh-7
CHEMBL614039
 IC50 4.6 4.6 25290.0 1
MGC-803
CHEMBL3706566
 IC50 4.58 4.58 26140.0 1
C6
CHEMBL614657
 IC50 4.57 4.57 27240.0 1
BGC-823
CHEMBL614526
 IC50 4.49 4.49 32540.0 1
RKO
CHEMBL614879
 IC50 4.42 4.42 37660.0 1
HGC-27
CHEMBL1075463
 IC50 4.36 4.36 44060.0 1
HepG2
CHEMBL395
 IC50 4.36 4.36 43300.0 1
SW480
CHEMBL612544
 IC50 4.33 4.33 46770.0 1
HCT-116
CHEMBL394
 IC50 4.31 4.31 48540.0 1
SGC-7901
CHEMBL614909
 IC50 4.24 4.24 57650.0 1
U-87 MG
CHEMBL614247
 IC50 4.0 4.0 99500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 35462164
HCCLM9 IC50 = 19320.0 nM 4.71 Antiproliferative activity against human HCCLM9 cells measured after 72 hrs by M... 35462164
A549 IC50 = 24500.0 nM 4.61 Antiproliferative activity against human A549 cells measured after 72 hrs by MTT... 35462164
Huh-7 IC50 = 25290.0 nM 4.6 Antiproliferative activity against human Huh-7 cells measured after 72 hrs by MT... 35462164
MGC-803 IC50 = 26140.0 nM 4.58 Antiproliferative activity against human MGC-803 cells measured after 72 hrs by ... 35462164
C6 IC50 = 27240.0 nM 4.57 Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a... 35462164
BGC-823 IC50 = 32540.0 nM 4.49 Antiproliferative activity against human BGC-823 cells measured after 72 hrs by ... 35462164
RKO IC50 = 37660.0 nM 4.42 Antiproliferative activity against human RKO cells measured after 72 hrs by MTT ... 35462164
HepG2 IC50 = 43300.0 nM 4.36 Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... 35462164
HGC-27 IC50 = 44060.0 nM 4.36 Antiproliferative activity against human HGC-27 cells measured after 72 hrs by M... 35462164
SW480 IC50 = 46770.0 nM 4.33 Antiproliferative activity against human SW480 cells measured after 72 hrs by MT... 35462164
HCT-116 IC50 = 48540.0 nM 4.31 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 35462164
SGC-7901 IC50 = 57650.0 nM 4.24 Antiproliferative activity against human SGC-7901 cells measured after 72 hrs by... 35462164
U-87 MG IC50 = 99500.0 nM 4.0 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