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Compound Detail

CHEMBL5583620

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

Basic Information

ChEMBL ID CHEMBL5583620
Phase Preclinical
Structure Type MOL
InChI Key VGLCDUCPNCROHD-UHFFFAOYSA-N
10
Targets
16
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
2.90
ALogP
7
HBA
0
HBD
93.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
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 -1.17

Activity Summary

IC50 16 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MES-SA
CHEMBL614343
 IC50 8.2 8.2 6.3 1
HeLa
CHEMBL399
 IC50 8.1 7.775 8.0 4
Unchecked
CHEMBL612545
 IC50 7.97 7.5425 10.6 4
A-375
CHEMBL613859
 IC50 7.93 7.93 11.7 1
MCF7
CHEMBL387
 IC50 7.91 7.91 12.3 1
TERT-RPE1
CHEMBL615013
 IC50 7.88 7.88 13.2 1
HT-1080
CHEMBL614580
 IC50 7.82 7.82 15.3 1
BT-474
CHEMBL614529
 IC50 7.79 7.79 16.3 1
MDA-MB-468
CHEMBL614335
 IC50 7.55 7.55 28.0 1
HEK293
CHEMBL614818
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MES-SA IC50 = 6.3 nM 8.2 Antiproliferative activity against human MES-SA cells assessed as reduction in c... 38959729
HeLa IC50 = 8.0 nM 8.1 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
Unchecked IC50 = 10.6 nM 7.97 Antiproliferative activity against human Melmet 5 cells assessed as reduction in... 38959729
A-375 IC50 = 11.7 nM 7.93 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 38959729
MCF7 IC50 = 12.3 nM 7.91 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38959729
TERT-RPE1 IC50 = 13.2 nM 7.88 Antiproliferative activity against human RPE-1 cells assessed as reduction in ce... 38959729
HT-1080 IC50 = 15.3 nM 7.82 Antiproliferative activity against human HT-1080 cells assessed as reduction in ... 38959729
HeLa IC50 = 16.0 nM 7.8 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
BT-474 IC50 = 16.3 nM 7.79 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 38959729
Unchecked IC50 = 20.2 nM 7.7 Antiproliferative activity against human WM1366 cells assessed as reduction in c... 38959729
HeLa IC50 = 24.6 nM 7.61 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
HeLa IC50 = 25.7 nM 7.59 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
MDA-MB-468 IC50 = 28.0 nM 7.55 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 38959729
HEK293 IC50 = 29.0 nM 7.54 Antiproliferative activity against human HEK293 cells assessed as reduction in c... 38959729
Unchecked IC50 = 45.6 nM 7.34 Antiproliferative activity against human Hermes 3C cells assessed as reduction i... 38959729
Unchecked IC50 = 69.5 nM 7.16 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