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Compound Detail

CHEMBL3939038

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COc1ccc(NS(=O)(=O)c2ccc3c(c2)c2ccc(O)cc2n3C)c(OC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3939038
Phase Preclinical
Structure Type MOL
InChI Key JHMJOKFFTGCOOT-UHFFFAOYSA-N
11
Targets
15
Activities
1
Assay Types
4
PK Parameters
16
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.25
ALogP
7
HBA
2
HBD
102.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O5S
MW 413.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.10

Activity Summary

IC50 15 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HMEC-1
CHEMBL4296433
 IC50 8.19 8.19 6.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.92 7.5775 12.0 4
HepG2
CHEMBL395
 IC50 7.92 7.92 12.0 1
MCF7
CHEMBL387
 IC50 7.85 7.615 14.0 2
NCI-H460
CHEMBL396
 IC50 7.36 7.36 43.8 1
L02
CHEMBL4296457
 IC50 7.29 7.29 51.6 1
MIA PaCa-2
CHEMBL614725
 IC50 7.29 7.29 51.8 1
Bel-7402
CHEMBL614279
 IC50 7.25 7.25 56.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 7.05 7.05 88.2 1
MDA-MB-231
CHEMBL400
 IC50 7.01 7.01 98.4 1
KB
CHEMBL398
 IC50 6.98 6.98 104.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 15295.0 ng.hr.mL-1 Rattus norvegicus
Cmax 54007.64 nM Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus
Tmax 0.08333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HMEC-1 IC50 = 6.42 nM 8.19 Anti-proliferative activity against human HMEC-1 cells measured after 48 hrs 38781920
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Antiproliferative activity against human HepG2 assessed as reduction in cell via... 27919655
HepG2 IC50 = 12.0 nM 7.92 Antiproliferative activity against human HepG2 cells measured after 48 hrs by SR... 32113125
NON-PROTEIN TARGET IC50 = 14.0 nM 7.85 Antiproliferative activity against human MCF7 assessed as reduction in cell viab... 27919655
MCF7 IC50 = 14.0 nM 7.85 Antiproliferative activity against human MCF7 cells measured after 48 hrs by SRB... 32113125
MCF7 IC50 = 41.47 nM 7.38 Antiproliferation activity against human MCF7 cells measured after 72 hrs incuba... 38781920
NCI-H460 IC50 = 43.79 nM 7.36 Antiproliferation activity against human NCI-H460 cells measured after 72 hrs in... 38781920
NON-PROTEIN TARGET IC50 = 51.0 nM 7.29 Antiproliferative activity against human MIAPaCa2 assessed as reduction in cell ... 27919655
MIA PaCa-2 IC50 = 51.78 nM 7.29 Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ... 38781920
L02 IC50 = 51.58 nM 7.29 Antiproliferation activity against human L02 cells measured after 72 hrs incubat... 38781920
NON-PROTEIN TARGET IC50 = 56.0 nM 7.25 Antiproliferative activity against human Bel7402 assessed as reduction in cell v... 27919655
Bel-7402 IC50 = 56.0 nM 7.25 Antiproliferative activity against human Bel-7402 cells measured after 48 hrs by... 32113125
NCI/ADR-RES IC50 = 88.19 nM 7.05 Antiproliferation activity against human MCF7/ADR cells measured after 72 hrs in... 38781920
MDA-MB-231 IC50 = 98.36 nM 7.01 Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ... 38781920
KB IC50 = 104.08 nM 6.98 Antiproliferation activity against human KB cells measured after 72 hrs incubati... 38781920

Literature References

PubMed DOI Target Context # Activities
38781920 10.1016/j.ejmech.2024.116509 MCF7 6
32113125 10.1016/j.ejmech.2020.112181 ADMET 5
27919655 10.1016/j.bmcl.2016.11.068 NON-PROTEIN TARGET 4
38781920 10.1016/j.ejmech.2024.116509 HMEC-1 3
27919655 10.1016/j.bmcl.2016.11.068 No relevant target 2
32113125 10.1016/j.ejmech.2020.112181 HepG2 1
32113125 10.1016/j.ejmech.2020.112181 Bel-7402 1
32113125 10.1016/j.ejmech.2020.112181 MCF7 1
38781920 10.1016/j.ejmech.2024.116509 No relevant target 1
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

Data from ChEMBL 36 via Core Engine