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

CHEMBL1911762

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
O=C1NCCN1c1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911762
Phase Preclinical
Structure Type MOL
InChI Key SOTGVSFKCUIRKQ-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

396.3
MW (Da)
2.78
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14BrN3O3S
MW 396.27
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.10

Activity Summary

IC50 16 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 7.23 7.23 59.0 1
CHO-TAX 5-6
CHEMBL614559
 IC50 7.12 7.12 76.0 1
HT-29
CHEMBL384
 IC50 7.11 7.11 77.0 1
K562
CHEMBL385
 IC50 7.06 7.06 87.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.05 6.74 90.0 3
L1210
CHEMBL386
 IC50 7.0 7.0 99.0 1
MCF7
CHEMBL387
 IC50 7.0 7.0 100.0 1
CCRF-CEM
CHEMBL382
 IC50 6.96 6.96 110.0 1
HT-1080
CHEMBL614580
 IC50 6.77 6.77 170.0 1
SK-OV-3
CHEMBL614925
 IC50 6.77 6.77 170.0 1
CHO
CHEMBL613853
 IC50 6.6 6.6 250.0 1
CHO-VV 3-2
CHEMBL614560
 IC50 6.57 6.57 270.0 1
MDA-MB-231
CHEMBL400
 IC50 6.54 6.54 290.0 1
DU-145
CHEMBL613508
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 59.0 nM 7.23 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 21920638
CHO-TAX 5-6 IC50 = 76.0 nM 7.12 Antiproliferative activity against paclitaxel-resistant CHO-TAX 5-6 cells after ... 21920638
HT-29 IC50 = 77.0 nM 7.11 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 21920638
K562 IC50 = 87.0 nM 7.06 Antiproliferative activity against human K562 after 48 hrs by SRB assay 21920638
NON-PROTEIN TARGET IC50 = 90.0 nM 7.05 Antiproliferative activity against human P388D1 after 48 hrs by SRB assay 21920638
MCF7 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 21920638
L1210 IC50 = 99.0 nM 7.0 Antiproliferative activity against mouse L1210 after 48 hrs by SRB assay 21920638
CCRF-CEM IC50 = 110.0 nM 6.96 Antiproliferative activity against human CEM after 48 hrs by SRB assay 21920638
HT-1080 IC50 = 170.0 nM 6.77 Antiproliferative activity against human HT1080 after 48 hrs by SRB assay 21920638
SK-OV-3 IC50 = 170.0 nM 6.77 Antiproliferative activity against human SKOV3 after 48 hrs by SRB assay 21920638
CHO IC50 = 250.0 nM 6.6 Antiproliferative activity against human CHO after 48 hrs by SRB assay 21920638
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 Antiproliferative activity against human multidrug-resistant CEM/VLB cells after... 21920638
NON-PROTEIN TARGET IC50 = 270.0 nM 6.57 Antiproliferative activity against human B16F0 after 48 hrs by SRB assay 21920638
CHO-VV 3-2 IC50 = 270.0 nM 6.57 Antiproliferative activity against colchicine and vinblastine-resistant CHO-VV 3... 21920638
MDA-MB-231 IC50 = 290.0 nM 6.54 Antiproliferative activity against human MDA-MB-231 after 48 hrs by SRB assay 21920638
DU-145 IC50 = 340.0 nM 6.47 Antiproliferative activity against human DU145 after 48 hrs by SRB assay 21920638

Literature References

PubMed DOI Target Context # Activities
21920638 10.1016/j.ejmech.2011.08.034 M21 5
21920638 10.1016/j.ejmech.2011.08.034 NON-PROTEIN TARGET 3
21920638 10.1016/j.ejmech.2011.08.034 HT-1080 2
21920638 10.1016/j.ejmech.2011.08.034 CCRF-CEM 2
21920638 10.1016/j.ejmech.2011.08.034 CHO-TAX 5-6 2
21920638 10.1016/j.ejmech.2011.08.034 CHO-VV 3-2 2
21920638 10.1016/j.ejmech.2011.08.034 HT-29 1
21920638 10.1016/j.ejmech.2011.08.034 MCF7 1
21920638 10.1016/j.ejmech.2011.08.034 CHO 1
21920638 10.1016/j.ejmech.2011.08.034 K562 1
21920638 10.1016/j.ejmech.2011.08.034 L1210 1
21920638 10.1016/j.ejmech.2011.08.034 DU-145 1
21920638 10.1016/j.ejmech.2011.08.034 MDA-MB-231 1
21920638 10.1016/j.ejmech.2011.08.034 SK-OV-3 1
21920638 10.1016/j.ejmech.2011.08.034 Unchecked 1
21920638 10.1016/j.ejmech.2011.08.034 ADMET 1

Data from ChEMBL 36 via Core Engine