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Compound Detail

CHEMBL5595105

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

Basic Information

ChEMBL ID CHEMBL5595105
Phase Preclinical
Structure Type MOL
InChI Key CEJOGEAFJYMCQK-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
2.79
ALogP
8
HBA
0
HBD
117.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O5S
MW 440.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.26

Activity Summary

IC50 17 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 7.75 7.75 17.7 1
HeLa
CHEMBL399
 IC50 7.61 7.4375 24.4 4
CAKI-1
CHEMBL614067
 IC50 7.53 7.53 29.5 1
MDA-MB-468
CHEMBL614335
 IC50 7.5 7.5 31.6 1
Unchecked
CHEMBL612545
 IC50 7.49 7.2975 32.3 4
MCF7
CHEMBL387
 IC50 7.22 7.22 60.8 1
HT-1080
CHEMBL614580
 IC50 7.18 7.18 65.8 1
BT-474
CHEMBL614529
 IC50 7.15 7.15 71.1 1
TERT-RPE1
CHEMBL615013
 IC50 7.12 7.12 76.3 1
MES-SA
CHEMBL614343
 IC50 7.09 7.09 80.3 1
A-375
CHEMBL613859
 IC50 7.06 7.06 86.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 17.7 nM 7.75 Antiproliferative activity against human HEK293 cells assessed as reduction in c... 38959729
HeLa IC50 = 24.4 nM 7.61 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
HeLa IC50 = 27.2 nM 7.57 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
CAKI-1 IC50 = 29.5 nM 7.53 Antiproliferative activity against human CAKI-1 cells assessed as reduction in c... 38959729
MDA-MB-468 IC50 = 31.6 nM 7.5 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 38959729
Unchecked IC50 = 32.3 nM 7.49 Antiproliferative activity against human Melmet 5 cells assessed as reduction in... 38959729
HeLa IC50 = 34.5 nM 7.46 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
Unchecked IC50 = 34.4 nM 7.46 Antiproliferative activity against human paclitaxel-resistant MDA-MB-468 cells a... 38959729
MCF7 IC50 = 60.8 nM 7.22 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38959729
HT-1080 IC50 = 65.8 nM 7.18 Antiproliferative activity against human HT-1080 cells assessed as reduction in ... 38959729
BT-474 IC50 = 71.1 nM 7.15 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 38959729
Unchecked IC50 = 70.5 nM 7.15 Antiproliferative activity against human Hermes 3C cells assessed as reduction i... 38959729
TERT-RPE1 IC50 = 76.3 nM 7.12 Antiproliferative activity against human RPE-1 cells assessed as reduction in ce... 38959729
HeLa IC50 = 77.3 nM 7.11 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
MES-SA IC50 = 80.3 nM 7.09 Antiproliferative activity against human MES-SA cells assessed as reduction in c... 38959729
Unchecked IC50 = 81.3 nM 7.09 Antiproliferative activity against human WM1366 cells assessed as reduction in c... 38959729
A-375 IC50 = 86.8 nM 7.06 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 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