Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4248974

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4248974
Phase Preclinical
Structure Type MOL
InChI Key HKMFKYDGIJGBER-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
2.46
ALogP
4
HBA
0
HBD
60.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O3S
MW 371.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.48

Activity Summary

IC50 5 meas. best 8.1
EC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cellular tumor antigen p53
CHEMBL4096
 EC50 8.7 8.225 2.0 2
HCT-116
CHEMBL394
 IC50 8.1 8.1 8.0 1
MCF7
CHEMBL387
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 IC50 7.96 7.96 11.0 1
MCF7
CHEMBL387
 EC50 7.89 7.89 13.0 1
MDA-MB-231
CHEMBL400
 IC50 7.89 7.89 13.0 1
SW480
CHEMBL612544
 IC50 7.82 7.82 15.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 15.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cellular tumor antigen p53 EC50 = 2.0 nM 8.7 Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 c... 30075999
HCT-116 IC50 = 8.0 nM 8.1 Anticancer activity against human HCT-116 cells assessed as reduction in cell vi... 33445154
MCF7 IC50 = 10.0 nM 8.0 Antiproliferative activity against human MCF7 cells after 24 hrs by SYBR green d... 30075999
Unchecked IC50 = 11.0 nM 7.96 Inhibition of Wnt3A-induced Wnt transcription (unknown origin) expressed in HEK2... 30075999
MCF7 EC50 = 13.0 nM 7.89 Induction of apoptosis in human MCF7 cells after 24 hrs by caspase-Glo 3/7 reage... 30075999
MDA-MB-231 IC50 = 13.0 nM 7.89 Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by SYBR g... 30075999
SW480 IC50 = 15.0 nM 7.82 Anticancer activity against human SW480 cells assessed as reduction in cell viab... 33445154
Cellular tumor antigen p53 EC50 = 18.0 nM 7.75 Activation of p53 in human MCF7 cell lysates assessed as increase in total p53 p... 30075999

Literature References

PubMed DOI Target Context # Activities
30075999 10.1016/j.bmc.2018.07.042 MDA-MB-231 10
30075999 10.1016/j.bmc.2018.07.042 MCF7 6
30075999 10.1016/j.bmc.2018.07.042 No relevant target 3
30075999 10.1016/j.bmc.2018.07.042 Mus musculus 3
30075999 10.1016/j.bmc.2018.07.042 ADMET 3
30075999 10.1016/j.bmc.2018.07.042 Unchecked 2
30075999 10.1016/j.bmc.2018.07.042 Cellular tumor antigen p53 2
30075999 10.1016/j.bmc.2018.07.042 Rattus norvegicus 1
30075999 10.1016/j.bmc.2018.07.042 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33445154 10.1016/j.ejmech.2020.113149 SW480 1
33445154 10.1016/j.ejmech.2020.113149 HCT-116 1

Data from ChEMBL 36 via Core Engine