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Compound Detail

CHEMBL5205384

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OCCN1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205384
Phase Preclinical
Structure Type MOL
InChI Key PEPFAICDWDWYBL-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
2.47
ALogP
8
HBA
1
HBD
76.5
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 C24H25N3O5
MW 435.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.15

Activity Summary

IC50 12 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.98 4.98 10490.0 1
HT-29
CHEMBL384
 IC50 4.68 4.68 21110.0 1
Huh-7
CHEMBL614039
 IC50 4.59 4.59 25960.0 1
BGC-823
CHEMBL614526
 IC50 4.53 4.53 29540.0 1
C6
CHEMBL614657
 IC50 4.5 4.5 31940.0 1
MGC-803
CHEMBL3706566
 IC50 4.48 4.48 33130.0 1
HCCLM9
CHEMBL5209889
 IC50 4.47 4.47 34100.0 1
SGC-7901
CHEMBL614909
 IC50 4.4 4.4 40150.0 1
HepG2
CHEMBL395
 IC50 4.28 4.28 52640.0 1
RKO
CHEMBL614879
 IC50 4.27 4.27 54120.0 1
HGC-27
CHEMBL1075463
 IC50 4.26 4.26 54750.0 1
SW480
CHEMBL612544
 IC50 4.14 4.14 72600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 10490.0 nM 4.98 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 35462164
HT-29 IC50 = 21110.0 nM 4.68 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 35462164
Huh-7 IC50 = 25960.0 nM 4.59 Antiproliferative activity against human Huh-7 cells measured after 72 hrs by MT... 35462164
BGC-823 IC50 = 29540.0 nM 4.53 Antiproliferative activity against human BGC-823 cells measured after 72 hrs by ... 35462164
C6 IC50 = 31940.0 nM 4.5 Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a... 35462164
MGC-803 IC50 = 33130.0 nM 4.48 Antiproliferative activity against human MGC-803 cells measured after 72 hrs by ... 35462164
HCCLM9 IC50 = 34100.0 nM 4.47 Antiproliferative activity against human HCCLM9 cells measured after 72 hrs by M... 35462164
SGC-7901 IC50 = 40150.0 nM 4.4 Antiproliferative activity against human SGC-7901 cells measured after 72 hrs by... 35462164
HepG2 IC50 = 52640.0 nM 4.28 Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... 35462164
RKO IC50 = 54120.0 nM 4.27 Antiproliferative activity against human RKO cells measured after 72 hrs by MTT ... 35462164
HGC-27 IC50 = 54750.0 nM 4.26 Antiproliferative activity against human HGC-27 cells measured after 72 hrs by M... 35462164
SW480 IC50 = 72600.0 nM 4.14 Antiproliferative activity against human SW480 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