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Compound Detail

CHEMBL5591012

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COc1cc(S(=O)(=O)Nc2ccc3c(c2)c(C(N)=O)cn3C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591012
Phase Preclinical
Structure Type MOL
InChI Key SVUJYTPPQWEUED-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.10
ALogP
7
HBA
2
HBD
121.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O6S
MW 419.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.13

Activity Summary

IC50 17 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.53 6.7425 29.5 4
HeLa
CHEMBL399
 IC50 7.26 7.0675 55.4 4
HT-1080
CHEMBL614580
 IC50 7.16 7.16 69.2 1
MDA-MB-468
CHEMBL614335
 IC50 7.0 7.0 100.7 1
MES-SA
CHEMBL614343
 IC50 7.0 7.0 99.9 1
MCF7
CHEMBL387
 IC50 6.97 6.97 108.0 1
BT-474
CHEMBL614529
 IC50 6.9 6.9 125.5 1
TERT-RPE1
CHEMBL615013
 IC50 6.76 6.76 173.0 1
A-375
CHEMBL613859
 IC50 6.61 6.61 245.3 1
CAKI-1
CHEMBL614067
 IC50 6.51 6.51 310.0 1
HEK293
CHEMBL614818
 IC50 6.31 6.31 491.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 29.5 nM 7.53 Antiproliferative activity against human Melmet 5 cells assessed as reduction in... 38959729
HeLa IC50 = 55.4 nM 7.26 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
HT-1080 IC50 = 69.2 nM 7.16 Antiproliferative activity against human HT-1080 cells assessed as reduction in ... 38959729
HeLa IC50 = 93.0 nM 7.03 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
MDA-MB-468 IC50 = 100.7 nM 7.0 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 38959729
MES-SA IC50 = 99.9 nM 7.0 Antiproliferative activity against human MES-SA cells assessed as reduction in c... 38959729
HeLa IC50 = 102.0 nM 6.99 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
HeLa IC50 = 101.7 nM 6.99 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
MCF7 IC50 = 108.0 nM 6.97 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38959729
BT-474 IC50 = 125.5 nM 6.9 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 38959729
TERT-RPE1 IC50 = 173.0 nM 6.76 Antiproliferative activity against human RPE-1 cells assessed as reduction in ce... 38959729
A-375 IC50 = 245.3 nM 6.61 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 38959729
Unchecked IC50 = 277.5 nM 6.56 Antiproliferative activity against human WM1366 cells assessed as reduction in c... 38959729
Unchecked IC50 = 283.8 nM 6.55 Antiproliferative activity against human paclitaxel-resistant MDA-MB-468 cells a... 38959729
CAKI-1 IC50 = 310.0 nM 6.51 Antiproliferative activity against human CAKI-1 cells assessed as reduction in c... 38959729
Unchecked IC50 = 465.8 nM 6.33 Antiproliferative activity against human Hermes 3C cells assessed as reduction i... 38959729
HEK293 IC50 = 491.5 nM 6.31 Antiproliferative activity against human HEK293 cells assessed as reduction in c... 38959729

Literature References

PubMed DOI Target Context # Activities
38959729 10.1016/j.ejmech.2024.116617 Unchecked 6
38959729 10.1016/j.ejmech.2024.116617 HeLa 4
38959729 10.1016/j.ejmech.2024.116617 MCF7 1
38959729 10.1016/j.ejmech.2024.116617 BT-474 1
38959729 10.1016/j.ejmech.2024.116617 MDA-MB-468 1
38959729 10.1016/j.ejmech.2024.116617 MES-SA 1
38959729 10.1016/j.ejmech.2024.116617 HT-1080 1
38959729 10.1016/j.ejmech.2024.116617 A-375 1
38959729 10.1016/j.ejmech.2024.116617 CAKI-1 1
38959729 10.1016/j.ejmech.2024.116617 HEK293 1
38959729 10.1016/j.ejmech.2024.116617 TERT-RPE1 1

Data from ChEMBL 36 via Core Engine