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Compound Detail

CHEMBL5589943

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COc1cc(S(=O)(=O)N(C)c2ccc3c(ccn3C)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5589943
Phase Preclinical
Structure Type MOL
InChI Key JAGLIOADGKKXRY-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.03
ALogP
6
HBA
0
HBD
70.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O5S
MW 390.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.08

Activity Summary

IC50 17 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.49 7.755 3.2 4
MES-SA
CHEMBL614343
 IC50 8.05 8.05 9.0 1
CAKI-1
CHEMBL614067
 IC50 7.96 7.96 11.0 1
HT-1080
CHEMBL614580
 IC50 7.93 7.93 11.8 1
HEK293
CHEMBL614818
 IC50 7.91 7.91 12.3 1
Unchecked
CHEMBL612545
 IC50 7.89 7.525 12.9 4
MCF7
CHEMBL387
 IC50 7.8 7.8 15.8 1
A-375
CHEMBL613859
 IC50 7.76 7.76 17.5 1
TERT-RPE1
CHEMBL615013
 IC50 7.7 7.7 20.0 1
MDA-MB-468
CHEMBL614335
 IC50 7.61 7.61 24.4 1
BT-474
CHEMBL614529
 IC50 7.46 7.46 34.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 3.2 nM 8.49 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
MES-SA IC50 = 9.0 nM 8.05 Antiproliferative activity against human MES-SA cells assessed as reduction in c... 38959729
CAKI-1 IC50 = 11.0 nM 7.96 Antiproliferative activity against human CAKI-1 cells assessed as reduction in c... 38959729
HT-1080 IC50 = 11.8 nM 7.93 Antiproliferative activity against human HT-1080 cells assessed as reduction in ... 38959729
HEK293 IC50 = 12.3 nM 7.91 Antiproliferative activity against human HEK293 cells assessed as reduction in c... 38959729
Unchecked IC50 = 12.9 nM 7.89 Antiproliferative activity against human Melmet 5 cells assessed as reduction in... 38959729
Unchecked IC50 = 13.5 nM 7.87 Antiproliferative activity against human WM1366 cells assessed as reduction in c... 38959729
HeLa IC50 = 14.5 nM 7.84 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
MCF7 IC50 = 15.8 nM 7.8 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38959729
A-375 IC50 = 17.5 nM 7.76 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 38959729
TERT-RPE1 IC50 = 20.0 nM 7.7 Antiproliferative activity against human RPE-1 cells assessed as reduction in ce... 38959729
MDA-MB-468 IC50 = 24.4 nM 7.61 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 38959729
BT-474 IC50 = 34.5 nM 7.46 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 38959729
HeLa IC50 = 40.9 nM 7.39 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
HeLa IC50 = 50.1 nM 7.3 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
Unchecked IC50 = 67.4 nM 7.17 Antiproliferative activity against human Hermes 3C cells assessed as reduction i... 38959729
Unchecked IC50 = 67.6 nM 7.17 Antiproliferative activity against human paclitaxel-resistant MDA-MB-468 cells a... 38959729

Literature References

PubMed DOI Target Context # Activities
38959729 10.1016/j.ejmech.2024.116617 MES-SA 11
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 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
38959729 10.1016/j.ejmech.2024.116617 Tubulin 1

Data from ChEMBL 36 via Core Engine