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Compound Detail

CHEMBL3920027

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

Basic Information

ChEMBL ID CHEMBL3920027
Phase Preclinical
Structure Type MOL
InChI Key QTNLKPTZUBCWPP-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.13
ALogP
7
HBA
2
HBD
108.5
PSA (Ų)
0.49
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 C20H20N4O4S
MW 412.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

IC50 10 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 7.48 7.48 33.0 1
MDA-MB-231
CHEMBL400
 IC50 7.45 7.45 35.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.44 7.0975 36.0 4
KB
CHEMBL398
 IC50 7.39 7.39 40.4 1
MIA PaCa-2
CHEMBL614725
 IC50 7.24 7.24 58.3 1
L02
CHEMBL4296457
 IC50 6.96 6.96 108.8 1
Bel-7402
CHEMBL614279
 IC50 6.28 6.28 520.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3537.0 ng.hr.mL-1 Rattus norvegicus
Cmax 33214.54 nM Rattus norvegicus
MRT 0.314 hr Rattus norvegicus
T1/2 0.64 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 32.99 nM 7.48 Antiproliferation activity against human NCI-H460 cells measured after 72 hrs in... 38781920
MDA-MB-231 IC50 = 35.4 nM 7.45 Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ... 38781920
NON-PROTEIN TARGET IC50 = 36.0 nM 7.44 Antiproliferative activity against human MCF7 assessed as reduction in cell viab... 27919655
KB IC50 = 40.37 nM 7.39 Antiproliferation activity against human KB cells measured after 72 hrs incubati... 38781920
MIA PaCa-2 IC50 = 58.26 nM 7.24 Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ... 38781920
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Antiproliferative activity against human HepG2 assessed as reduction in cell via... 27919655
NON-PROTEIN TARGET IC50 = 92.0 nM 7.04 Antiproliferative activity against human MIAPaCa2 assessed as reduction in cell ... 27919655
L02 IC50 = 108.79 nM 6.96 Antiproliferation activity against human L02 cells measured after 72 hrs incubat... 38781920
NON-PROTEIN TARGET IC50 = 180.0 nM 6.75 Antiproliferative activity against human Bel7402 assessed as reduction in cell v... 27919655
Bel-7402 IC50 = 520.0 nM 6.28 Antiproliferation activity against human Bel-7402 cells measured after 72 hrs in... 38781920

Literature References

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

Data from ChEMBL 36 via Core Engine