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Compound Detail

CHEMBL5562657

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COc1cc(NS(=O)(=O)c2ccc3c(c2)c2ccc(N)cc2n3C)c(OC)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5562657
Phase Preclinical
Structure Type MOL
InChI Key VCIDSXBGJBAULP-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

445.9
MW (Da)
4.39
ALogP
6
HBA
2
HBD
95.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN3O4S
MW 445.93
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.27

Activity Summary

IC50 8 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI/ADR-RES
CHEMBL613829
 IC50 8.73 8.73 1.9 1
HMEC-1
CHEMBL4296433
 IC50 8.19 8.19 6.4 1
KB
CHEMBL398
 IC50 8.03 8.03 9.4 1
MCF7
CHEMBL387
 IC50 7.91 7.91 12.2 1
MIA PaCa-2
CHEMBL614725
 IC50 7.88 7.88 13.3 1
NCI-H460
CHEMBL396
 IC50 7.75 7.75 18.0 1
L02
CHEMBL4296457
 IC50 7.73 7.73 18.5 1
MDA-MB-231
CHEMBL400
 IC50 7.51 7.51 31.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI/ADR-RES IC50 = 1.86 nM 8.73 Antiproliferation activity against human MCF7/ADR cells measured after 72 hrs in... 38781920
HMEC-1 IC50 = 6.42 nM 8.19 Anti-proliferative activity against human HMEC-1 cells measured after 48 hrs 38781920
KB IC50 = 9.45 nM 8.03 Antiproliferation activity against human KB cells measured after 72 hrs incubati... 38781920
MCF7 IC50 = 12.19 nM 7.91 Antiproliferation activity against human MCF7 cells measured after 72 hrs incuba... 38781920
MIA PaCa-2 IC50 = 13.34 nM 7.88 Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ... 38781920
NCI-H460 IC50 = 17.98 nM 7.75 Antiproliferation activity against human NCI-H460 cells measured after 72 hrs in... 38781920
L02 IC50 = 18.47 nM 7.73 Antiproliferation activity against human L02 cells measured after 72 hrs incubat... 38781920
MDA-MB-231 IC50 = 31.19 nM 7.51 Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ... 38781920

Literature References

PubMed DOI Target Context # Activities
38781920 10.1016/j.ejmech.2024.116509 MCF7 30
38781920 10.1016/j.ejmech.2024.116509 Tubulin 3
38781920 10.1016/j.ejmech.2024.116509 HMEC-1 3
38781920 10.1016/j.ejmech.2024.116509 DNA topoisomerase 2-alpha 2
38781920 10.1016/j.ejmech.2024.116509 MDA-MB-231 1
38781920 10.1016/j.ejmech.2024.116509 MIA PaCa-2 1
38781920 10.1016/j.ejmech.2024.116509 NCI-H460 1
38781920 10.1016/j.ejmech.2024.116509 KB 1
38781920 10.1016/j.ejmech.2024.116509 L02 1
38781920 10.1016/j.ejmech.2024.116509 NCI/ADR-RES 1
38781920 10.1016/j.ejmech.2024.116509 Unchecked 1
38781920 10.1016/j.ejmech.2024.116509 Tubulin beta 1
38781920 10.1016/j.ejmech.2024.116509 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine