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Compound Detail

CHEMBL5184434

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c1c(CN2CCNCC2)c(-c2cc3ccc4c(c3cn2)OCO4)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184434
Phase Preclinical
Structure Type MOL
InChI Key PRYRDSUSEKQIRA-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.76
ALogP
7
HBA
1
HBD
65.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O4
MW 391.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.07

Activity Summary

IC50 12 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.76 4.76 17160.0 1
HGC-27
CHEMBL1075463
 IC50 4.52 4.52 29900.0 1
C6
CHEMBL614657
 IC50 4.45 4.45 35860.0 1
A549
CHEMBL392
 IC50 4.43 4.43 37530.0 1
RKO
CHEMBL614879
 IC50 4.42 4.42 37890.0 1
HCCLM9
CHEMBL5209889
 IC50 4.37 4.37 42420.0 1
HepG2
CHEMBL395
 IC50 4.35 4.35 44540.0 1
Huh-7
CHEMBL614039
 IC50 4.35 4.35 44220.0 1
BGC-823
CHEMBL614526
 IC50 4.31 4.31 49060.0 1
MGC-803
CHEMBL3706566
 IC50 4.22 4.22 60700.0 1
HCT-116
CHEMBL394
 IC50 4.08 4.08 83660.0 1
SW480
CHEMBL612544
 IC50 4.02 4.02 95220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 17160.0 nM 4.76 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 35462164
HGC-27 IC50 = 29900.0 nM 4.52 Antiproliferative activity against human HGC-27 cells measured after 72 hrs by M... 35462164
C6 IC50 = 35860.0 nM 4.45 Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a... 35462164
A549 IC50 = 37530.0 nM 4.43 Antiproliferative activity against human A549 cells measured after 72 hrs by MTT... 35462164
RKO IC50 = 37890.0 nM 4.42 Antiproliferative activity against human RKO cells measured after 72 hrs by MTT ... 35462164
HCCLM9 IC50 = 42420.0 nM 4.37 Antiproliferative activity against human HCCLM9 cells measured after 72 hrs by M... 35462164
Huh-7 IC50 = 44220.0 nM 4.35 Antiproliferative activity against human Huh-7 cells measured after 72 hrs by MT... 35462164
HepG2 IC50 = 44540.0 nM 4.35 Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... 35462164
BGC-823 IC50 = 49060.0 nM 4.31 Antiproliferative activity against human BGC-823 cells measured after 72 hrs by ... 35462164
MGC-803 IC50 = 60700.0 nM 4.22 Antiproliferative activity against human MGC-803 cells measured after 72 hrs by ... 35462164
HCT-116 IC50 = 83660.0 nM 4.08 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 35462164
SW480 IC50 = 95220.0 nM 4.02 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