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Compound Detail

CHEMBL1911770

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COc1cc(NS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911770
Phase Preclinical
Structure Type MOL
InChI Key FQLKPVBWUPASHV-UHFFFAOYSA-N
14
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
2.04
ALogP
6
HBA
2
HBD
106.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N3O6S
MW 407.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.40

Activity Summary

IC50 21 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 7.89 7.89 13.0 2
HT-1080
CHEMBL614580
 IC50 7.77 7.77 17.0 2
MCF7
CHEMBL387
 IC50 7.75 7.72 18.0 3
K562
CHEMBL385
 IC50 7.72 7.72 19.0 1
HaCaT
CHEMBL614392
 IC50 7.72 7.72 19.0 1
HT-29
CHEMBL384
 IC50 7.68 7.68 21.0 2
L1210
CHEMBL386
 IC50 7.68 7.68 21.0 1
SK-OV-3
CHEMBL614925
 IC50 7.66 7.66 22.0 1
CCRF-CEM
CHEMBL382
 IC50 7.64 7.64 23.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.42 7.33 38.0 2
MDA-MB-231
CHEMBL400
 IC50 7.42 7.385 38.0 2
DU-145
CHEMBL613508
 IC50 7.29 7.29 51.0 1
CHO-TAX 5-6
CHEMBL614559
 IC50 6.77 6.77 170.0 1
CHO
CHEMBL613853
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 13.0 nM 7.89 Antiproliferative activity against human M21 cells assessed as reduction in cell... 33472119
M21 IC50 = 13.0 nM 7.89 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 21920638
HT-1080 IC50 = 17.0 nM 7.77 Antiproliferative activity against human HT1080 after 48 hrs by SRB assay 21920638
HT-1080 IC50 = 17.0 nM 7.77 Antiproliferative activity against human HT-1080 cells assessed as reduction in ... 33472119
MCF7 IC50 = 18.0 nM 7.75 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 21920638
MCF7 IC50 = 18.0 nM 7.75 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33472119
K562 IC50 = 19.0 nM 7.72 Antiproliferative activity against human K562 after 48 hrs by SRB assay 21920638
HaCaT IC50 = 19.0 nM 7.72 Antiproliferative activity against human HaCaT cells after 72 hrs by SRB assay 30201525
HT-29 IC50 = 21.0 nM 7.68 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 33472119
L1210 IC50 = 21.0 nM 7.68 Antiproliferative activity against mouse L1210 after 48 hrs by SRB assay 21920638
HT-29 IC50 = 21.0 nM 7.68 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 21920638
SK-OV-3 IC50 = 22.0 nM 7.66 Antiproliferative activity against human SKOV3 after 48 hrs by SRB assay 21920638
MCF7 IC50 = 22.0 nM 7.66 Antiproliferative activity against CYP1A1 expressing human MCF7 cells after 72 h... 30201525
CCRF-CEM IC50 = 23.0 nM 7.64 Antiproliferative activity against human CEM after 48 hrs by SRB assay 21920638
NON-PROTEIN TARGET IC50 = 38.0 nM 7.42 Antiproliferative activity against human P388D1 after 48 hrs by SRB assay 21920638
MDA-MB-231 IC50 = 38.0 nM 7.42 Antiproliferative activity against CYP1A1 deficient human MDA-MB-231 cells after... 30201525
MDA-MB-231 IC50 = 45.0 nM 7.35 Antiproliferative activity against human MDA-MB-231 after 48 hrs by SRB assay 21920638
DU-145 IC50 = 51.0 nM 7.29 Antiproliferative activity against human DU145 after 48 hrs by SRB assay 21920638
NON-PROTEIN TARGET IC50 = 58.0 nM 7.24 Antiproliferative activity against human B16F0 after 48 hrs by SRB assay 21920638
CHO-TAX 5-6 IC50 = 170.0 nM 6.77 Antiproliferative activity against paclitaxel-resistant CHO-TAX 5-6 cells after ... 21920638

Literature References

PubMed DOI Target Context # Activities
30201525 10.1016/j.bmc.2018.09.001 MCF7 6
21920638 10.1016/j.ejmech.2011.08.034 M21 5
21920638 10.1016/j.ejmech.2011.08.034 NON-PROTEIN TARGET 3
30201525 10.1016/j.bmc.2018.09.001 Unchecked 2
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
33472119 10.1016/j.ejmech.2020.113136 MCF7 1
21920638 10.1016/j.ejmech.2011.08.034 HT-29 1
30201525 10.1016/j.bmc.2018.09.001 MDA-MB-231 1
30201525 10.1016/j.bmc.2018.09.001 HaCaT 1
21920638 10.1016/j.ejmech.2011.08.034 ADMET 1
21920638 10.1016/j.ejmech.2011.08.034 Unchecked 1
21920638 10.1016/j.ejmech.2011.08.034 SK-OV-3 1
21920638 10.1016/j.ejmech.2011.08.034 MDA-MB-231 1
21920638 10.1016/j.ejmech.2011.08.034 DU-145 1
21920638 10.1016/j.ejmech.2011.08.034 L1210 1
21920638 10.1016/j.ejmech.2011.08.034 K562 1
21920638 10.1016/j.ejmech.2011.08.034 CHO 1

Data from ChEMBL 36 via Core Engine