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Compound Detail

CHEMBL4594078

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COc1ccc(CN(C(=O)Cn2cc(CSc3nc4ccccc4s3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4594078
Phase Preclinical
Structure Type MOL
InChI Key IFLHTKVHHVYZRP-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

591.7
MW (Da)
5.45
ALogP
11
HBA
0
HBD
100.8
PSA (Ų)
0.18
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N5O5S2
MW 591.72
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.84

Activity Summary

IC50 6 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.32 6.155 480.0 2
KYSE-30
CHEMBL4513130
 IC50 5.84 5.84 1440.0 1
HCT-116
CHEMBL394
 IC50 5.78 5.78 1680.0 1
PC-3
CHEMBL390
 IC50 4.55 4.55 28450.0 1
HepG2
CHEMBL395
 IC50 4.31 4.31 49190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 480.0 nM 6.32 Antiproliferative activity against human MGC803 cells measured after 48 hrs by M... 30690300
MGC-803 IC50 = 1030.0 nM 5.99 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38181651
KYSE-30 IC50 = 1440.0 nM 5.84 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38181651
HCT-116 IC50 = 1680.0 nM 5.78 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38181651
PC-3 IC50 = 28450.0 nM 4.55 Antiproliferative activity against human PC3 cells measured after 48 hrs by MTT ... 30690300
HepG2 IC50 = 49190.0 nM 4.31 Antiproliferative activity against human HepG2 cells measured after 48 hrs by MT... 30690300

Literature References

PubMed DOI Target Context # Activities
30690300 10.1016/j.ejmech.2019.01.033 PC-3 1
30690300 10.1016/j.ejmech.2019.01.033 MGC-803 1
30690300 10.1016/j.ejmech.2019.01.033 HepG2 1
38181651 10.1016/j.ejmech.2023.116118 MGC-803 1
38181651 10.1016/j.ejmech.2023.116118 KYSE-30 1
38181651 10.1016/j.ejmech.2023.116118 HCT-116 1

Data from ChEMBL 36 via Core Engine