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Compound Detail

CHEMBL5206984

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CCN1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206984
Phase Preclinical
Structure Type MOL
InChI Key RUYUAIQYYSFZOG-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.50
ALogP
7
HBA
0
HBD
56.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O4
MW 419.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.23

Activity Summary

IC50 13 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.0 5.0 10030.0 1
C6
CHEMBL614657
 IC50 4.75 4.75 17590.0 1
HCCLM9
CHEMBL5209889
 IC50 4.58 4.58 26290.0 1
Huh-7
CHEMBL614039
 IC50 4.5 4.5 31440.0 1
RKO
CHEMBL614879
 IC50 4.47 4.47 33610.0 1
HCT-116
CHEMBL394
 IC50 4.45 4.45 35170.0 1
HepG2
CHEMBL395
 IC50 4.35 4.35 45000.0 1
BGC-823
CHEMBL614526
 IC50 4.32 4.32 47410.0 1
HGC-27
CHEMBL1075463
 IC50 4.2 4.2 63550.0 1
MGC-803
CHEMBL3706566
 IC50 4.06 4.06 87470.0 1
SW480
CHEMBL612544
 IC50 4.01 4.01 98630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 10030.0 nM 5.0 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 35462164
C6 IC50 = 17590.0 nM 4.75 Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a... 35462164
HCCLM9 IC50 = 26290.0 nM 4.58 Antiproliferative activity against human HCCLM9 cells measured after 72 hrs by M... 35462164
Huh-7 IC50 = 31440.0 nM 4.5 Antiproliferative activity against human Huh-7 cells measured after 72 hrs by MT... 35462164
RKO IC50 = 33610.0 nM 4.47 Antiproliferative activity against human RKO cells measured after 72 hrs by MTT ... 35462164
HCT-116 IC50 = 35170.0 nM 4.45 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 35462164
HepG2 IC50 = 45000.0 nM 4.35 Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... 35462164
BGC-823 IC50 = 47410.0 nM 4.32 Antiproliferative activity against human BGC-823 cells measured after 72 hrs by ... 35462164
HGC-27 IC50 = 63550.0 nM 4.2 Antiproliferative activity against human HGC-27 cells measured after 72 hrs by M... 35462164
MGC-803 IC50 = 87470.0 nM 4.06 Antiproliferative activity against human MGC-803 cells measured after 72 hrs by ... 35462164
SW480 IC50 = 98630.0 nM 4.01 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