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Compound Detail

CHEMBL5593031

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COc1cc(S(=O)(=O)N(CC#N)c2ccc3c(c2)c(C=O)cn3C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5593031
Phase Preclinical
Structure Type MOL
InChI Key SJHLSQIRCBOCCI-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
2.74
ALogP
8
HBA
0
HBD
110.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O6S
MW 443.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.14

Activity Summary

IC50 17 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.9 7.58 12.5 4
HT-1080
CHEMBL614580
 IC50 7.85 7.85 14.0 1
MCF7
CHEMBL387
 IC50 7.82 7.82 15.3 1
MDA-MB-468
CHEMBL614335
 IC50 7.82 7.82 15.2 1
HeLa
CHEMBL399
 IC50 7.74 7.475 18.4 4
MES-SA
CHEMBL614343
 IC50 7.49 7.49 32.5 1
TERT-RPE1
CHEMBL615013
 IC50 7.38 7.38 41.3 1
A-375
CHEMBL613859
 IC50 7.3 7.3 49.8 1
CAKI-1
CHEMBL614067
 IC50 7.18 7.18 66.2 1
BT-474
CHEMBL614529
 IC50 7.18 7.18 66.4 1
HEK293
CHEMBL614818
 IC50 7.15 7.15 70.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.5 nM 7.9 Antiproliferative activity against human Melmet 5 cells assessed as reduction in... 38959729
HT-1080 IC50 = 14.0 nM 7.85 Antiproliferative activity against human HT-1080 cells assessed as reduction in ... 38959729
Unchecked IC50 = 14.7 nM 7.83 Antiproliferative activity against human paclitaxel-resistant MDA-MB-468 cells a... 38959729
MCF7 IC50 = 15.3 nM 7.82 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38959729
MDA-MB-468 IC50 = 15.2 nM 7.82 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 38959729
HeLa IC50 = 18.4 nM 7.74 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
HeLa IC50 = 22.7 nM 7.64 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
Unchecked IC50 = 31.4 nM 7.5 Antiproliferative activity against human WM1366 cells assessed as reduction in c... 38959729
MES-SA IC50 = 32.5 nM 7.49 Antiproliferative activity against human MES-SA cells assessed as reduction in c... 38959729
TERT-RPE1 IC50 = 41.3 nM 7.38 Antiproliferative activity against human RPE-1 cells assessed as reduction in ce... 38959729
A-375 IC50 = 49.8 nM 7.3 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 38959729
HeLa IC50 = 52.4 nM 7.28 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
HeLa IC50 = 57.4 nM 7.24 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
BT-474 IC50 = 66.4 nM 7.18 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 38959729
CAKI-1 IC50 = 66.2 nM 7.18 Antiproliferative activity against human CAKI-1 cells assessed as reduction in c... 38959729
HEK293 IC50 = 70.9 nM 7.15 Antiproliferative activity against human HEK293 cells assessed as reduction in c... 38959729
Unchecked IC50 = 81.3 nM 7.09 Antiproliferative activity against human Hermes 3C cells assessed as reduction i... 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