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Compound Detail

CHEMBL5593374

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

Basic Information

ChEMBL ID CHEMBL5593374
Phase Preclinical
Structure Type MOL
InChI Key QHUODQDFUJFEOJ-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
2.92
ALogP
7
HBA
0
HBD
93.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O5S
MW 415.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.28

Activity Summary

IC50 17 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.77 8.0425 1.7 4
Unchecked
CHEMBL612545
 IC50 8.05 7.6275 8.9 4
MES-SA
CHEMBL614343
 IC50 8.05 8.05 8.9 1
HT-1080
CHEMBL614580
 IC50 8.0 8.0 9.9 1
MDA-MB-468
CHEMBL614335
 IC50 7.89 7.89 13.0 1
MCF7
CHEMBL387
 IC50 7.86 7.86 13.7 1
A-375
CHEMBL613859
 IC50 7.66 7.66 22.1 1
HEK293
CHEMBL614818
 IC50 7.63 7.63 23.4 1
CAKI-1
CHEMBL614067
 IC50 7.25 7.25 56.2 1
BT-474
CHEMBL614529
 IC50 7.17 7.17 68.3 1
TERT-RPE1
CHEMBL615013
 IC50 7.09 7.09 80.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1.7 nM 8.77 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
MES-SA IC50 = 8.9 nM 8.05 Antiproliferative activity against human MES-SA cells assessed as reduction in c... 38959729
Unchecked IC50 = 8.9 nM 8.05 Antiproliferative activity against human Melmet 5 cells assessed as reduction in... 38959729
HT-1080 IC50 = 9.9 nM 8.0 Antiproliferative activity against human HT-1080 cells assessed as reduction in ... 38959729
HeLa IC50 = 11.0 nM 7.96 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
MDA-MB-468 IC50 = 13.0 nM 7.89 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 38959729
MCF7 IC50 = 13.7 nM 7.86 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38959729
Unchecked IC50 = 14.8 nM 7.83 Antiproliferative activity against human paclitaxel-resistant MDA-MB-468 cells a... 38959729
HeLa IC50 = 16.3 nM 7.79 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
A-375 IC50 = 22.1 nM 7.66 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 38959729
HeLa IC50 = 22.3 nM 7.65 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
HEK293 IC50 = 23.4 nM 7.63 Antiproliferative activity against human HEK293 cells assessed as reduction in c... 38959729
Unchecked IC50 = 44.7 nM 7.35 Antiproliferative activity against human Hermes 3C cells assessed as reduction i... 38959729
Unchecked IC50 = 52.8 nM 7.28 Antiproliferative activity against human WM1366 cells assessed as reduction in c... 38959729
CAKI-1 IC50 = 56.2 nM 7.25 Antiproliferative activity against human CAKI-1 cells assessed as reduction in c... 38959729
BT-474 IC50 = 68.3 nM 7.17 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 38959729
TERT-RPE1 IC50 = 80.4 nM 7.09 Antiproliferative activity against human RPE-1 cells assessed as reduction in ce... 38959729

Literature References

PubMed DOI Target Context # Activities
38959729 10.1016/j.ejmech.2024.116617 MES-SA 12
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