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

CHEMBL5077719

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
CC(C)CN1CCN(c2ccc(S(=O)(=O)Oc3cc(Br)cc(Br)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5077719
Phase Preclinical
Structure Type MOL
InChI Key COJDXDDNVZNFOK-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

532.2
MW (Da)
4.88
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20Br2N2O4S
MW 532.25
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.24

Activity Summary

IC50 4 meas. best 6.62
Ki 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.62 6.62 240.0 1
Cytochrome P450 1A1
CHEMBL2231
 Ki 6.52 6.52 300.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.18 6.18 660.0 1
HaCaT
CHEMBL614392
 IC50 4.89 4.89 13000.0 1
HEK293
CHEMBL614818
 IC50 4.78 4.78 16600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 34.0 mL.min-1.g-1 Homo sapiens
T1/2 0.6833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 240.0 nM 6.62 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34839998
Cytochrome P450 1A1 Ki = 300.0 nM 6.52 Binding affinity to recombinant CYP1A1 in human liver microsomes assessed as inh... 34839998
MDA-MB-468 IC50 = 660.0 nM 6.18 Antiproliferative activity against CYP1A1 expressing human MDA-MB-468 cells asse... 34839998
HaCaT IC50 = 13000.0 nM 4.89 Antiproliferative activity against human HaCaT cells assessed as inhibition of c... 34839998
HEK293 IC50 = 16600.0 nM 4.78 Antiproliferative activity against human HEK293 cells assessed as inhibition of ... 34839998

Literature References

PubMed DOI Target Context # Activities
34839998 10.1016/j.ejmech.2021.114003 ADMET 7
34839998 10.1016/j.ejmech.2021.114003 Unchecked 5
34839998 10.1016/j.ejmech.2021.114003 MCF7 4
34839998 10.1016/j.ejmech.2021.114003 Cytochrome P450 1A1 2
34839998 10.1016/j.ejmech.2021.114003 HT-29 1
34839998 10.1016/j.ejmech.2021.114003 M21 1
34839998 10.1016/j.ejmech.2021.114003 MDA-MB-231 1
34839998 10.1016/j.ejmech.2021.114003 MDA-MB-468 1
34839998 10.1016/j.ejmech.2021.114003 HaCaT 1
34839998 10.1016/j.ejmech.2021.114003 HEK293 1
34839998 10.1016/j.ejmech.2021.114003 Tubulin 1

Data from ChEMBL 36 via Core Engine