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Compound Detail

CHEMBL5593749

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

Basic Information

ChEMBL ID CHEMBL5593749
Phase Preclinical
Structure Type MOL
InChI Key NYCHGAWKPNFHGB-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
2.02
ALogP
8
HBA
1
HBD
136.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O6S
MW 458.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.23

Activity Summary

IC50 17 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MES-SA
CHEMBL614343
 IC50 7.85 7.85 14.2 1
Unchecked
CHEMBL612545
 IC50 7.79 7.355 16.2 4
HT-1080
CHEMBL614580
 IC50 7.78 7.78 16.6 1
MDA-MB-468
CHEMBL614335
 IC50 7.69 7.69 20.3 1
HeLa
CHEMBL399
 IC50 7.58 7.33 26.4 4
TERT-RPE1
CHEMBL615013
 IC50 7.48 7.48 33.0 1
BT-474
CHEMBL614529
 IC50 7.39 7.39 40.8 1
A-375
CHEMBL613859
 IC50 7.32 7.32 48.3 1
MCF7
CHEMBL387
 IC50 7.31 7.31 48.6 1
CAKI-1
CHEMBL614067
 IC50 7.01 7.01 98.3 1
HEK293
CHEMBL614818
 IC50 6.55 6.55 281.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MES-SA IC50 = 14.2 nM 7.85 Antiproliferative activity against human MES-SA cells assessed as reduction in c... 38959729
Unchecked IC50 = 16.2 nM 7.79 Antiproliferative activity against human Melmet 5 cells assessed as reduction in... 38959729
HT-1080 IC50 = 16.6 nM 7.78 Antiproliferative activity against human HT-1080 cells assessed as reduction in ... 38959729
MDA-MB-468 IC50 = 20.3 nM 7.69 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 38959729
HeLa IC50 = 26.4 nM 7.58 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
TERT-RPE1 IC50 = 33.0 nM 7.48 Antiproliferative activity against human RPE-1 cells assessed as reduction in ce... 38959729
Unchecked IC50 = 36.0 nM 7.44 Antiproliferative activity against human WM1366 cells assessed as reduction in c... 38959729
BT-474 IC50 = 40.8 nM 7.39 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 38959729
A-375 IC50 = 48.3 nM 7.32 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 38959729
MCF7 IC50 = 48.6 nM 7.31 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38959729
HeLa IC50 = 50.9 nM 7.29 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
HeLa IC50 = 50.9 nM 7.29 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
HeLa IC50 = 68.8 nM 7.16 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
Unchecked IC50 = 72.9 nM 7.14 Antiproliferative activity against human paclitaxel-resistant MDA-MB-468 cells a... 38959729
Unchecked IC50 = 88.5 nM 7.05 Antiproliferative activity against human Hermes 3C cells assessed as reduction i... 38959729
CAKI-1 IC50 = 98.3 nM 7.01 Antiproliferative activity against human CAKI-1 cells assessed as reduction in c... 38959729
HEK293 IC50 = 281.8 nM 6.55 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