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Compound Detail

CHEMBL5205570

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CC(C)N1CCN(Cc2cc3c(cc2-c2cc4ccc5c(c4cn2)OCO5)OCO3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205570
Phase Preclinical
Structure Type MOL
InChI Key DTMBOAWPOKGPJB-UHFFFAOYSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
3.89
ALogP
7
HBA
0
HBD
56.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O4
MW 433.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.35

Activity Summary

IC50 13 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCCLM9
CHEMBL5209889
 IC50 5.12 5.12 7500.0 1
HT-29
CHEMBL384
 IC50 4.81 4.81 15430.0 1
Huh-7
CHEMBL614039
 IC50 4.79 4.79 16300.0 1
BGC-823
CHEMBL614526
 IC50 4.5 4.5 31780.0 1
C6
CHEMBL614657
 IC50 4.5 4.5 31660.0 1
MGC-803
CHEMBL3706566
 IC50 4.47 4.47 33620.0 1
HGC-27
CHEMBL1075463
 IC50 4.33 4.33 46400.0 1
A549
CHEMBL392
 IC50 4.3 4.3 50630.0 1
HepG2
CHEMBL395
 IC50 4.29 4.29 51620.0 1
RKO
CHEMBL614879
 IC50 4.2 4.2 63050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCCLM9 IC50 = 7500.0 nM 5.12 Antiproliferative activity against human HCCLM9 cells measured after 72 hrs by M... 35462164
HT-29 IC50 = 15430.0 nM 4.81 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 35462164
Huh-7 IC50 = 16300.0 nM 4.79 Antiproliferative activity against human Huh-7 cells measured after 72 hrs by MT... 35462164
BGC-823 IC50 = 31780.0 nM 4.5 Antiproliferative activity against human BGC-823 cells measured after 72 hrs by ... 35462164
C6 IC50 = 31660.0 nM 4.5 Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a... 35462164
MGC-803 IC50 = 33620.0 nM 4.47 Antiproliferative activity against human MGC-803 cells measured after 72 hrs by ... 35462164
HGC-27 IC50 = 46400.0 nM 4.33 Antiproliferative activity against human HGC-27 cells measured after 72 hrs by M... 35462164
A549 IC50 = 50630.0 nM 4.3 Antiproliferative activity against human A549 cells measured after 72 hrs by MTT... 35462164
HepG2 IC50 = 51620.0 nM 4.29 Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... 35462164
RKO IC50 = 63050.0 nM 4.2 Antiproliferative activity against human RKO 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