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Compound Detail

CHEMBL1911757

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Cc1ccc(C)c(NS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911757
Phase Preclinical
Structure Type MOL
InChI Key WKQYUKAIKYPIEJ-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.63
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.89
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 C17H19N3O3S
MW 345.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.15

Activity Summary

IC50 16 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 7.57 7.57 27.0 1
HT-29
CHEMBL384
 IC50 7.34 7.34 46.0 1
MCF7
CHEMBL387
 IC50 7.32 7.32 48.0 1
CHO-TAX 5-6
CHEMBL614559
 IC50 7.27 7.27 54.0 1
HT-1080
CHEMBL614580
 IC50 7.19 7.19 65.0 1
K562
CHEMBL385
 IC50 7.14 7.14 72.0 1
SK-OV-3
CHEMBL614925
 IC50 7.14 7.14 72.0 1
CCRF-CEM
CHEMBL382
 IC50 7.13 7.13 74.0 1
CHO
CHEMBL613853
 IC50 7.11 7.11 77.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.1 7.03 79.0 3
L1210
CHEMBL386
 IC50 7.09 7.09 81.0 1
MDA-MB-231
CHEMBL400
 IC50 6.96 6.96 110.0 1
CHO-VV 3-2
CHEMBL614560
 IC50 6.96 6.96 110.0 1
DU-145
CHEMBL613508
 IC50 5.79 5.79 1610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 27.0 nM 7.57 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 21920638
HT-29 IC50 = 46.0 nM 7.34 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 21920638
MCF7 IC50 = 48.0 nM 7.32 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 21920638
CHO-TAX 5-6 IC50 = 54.0 nM 7.27 Antiproliferative activity against paclitaxel-resistant CHO-TAX 5-6 cells after ... 21920638
HT-1080 IC50 = 65.0 nM 7.19 Antiproliferative activity against human HT1080 after 48 hrs by SRB assay 21920638
K562 IC50 = 72.0 nM 7.14 Antiproliferative activity against human K562 after 48 hrs by SRB assay 21920638
SK-OV-3 IC50 = 72.0 nM 7.14 Antiproliferative activity against human SKOV3 after 48 hrs by SRB assay 21920638
CCRF-CEM IC50 = 74.0 nM 7.13 Antiproliferative activity against human CEM after 48 hrs by SRB assay 21920638
CHO IC50 = 77.0 nM 7.11 Antiproliferative activity against human CHO after 48 hrs by SRB assay 21920638
NON-PROTEIN TARGET IC50 = 79.0 nM 7.1 Antiproliferative activity against human P388D1 after 48 hrs by SRB assay 21920638
L1210 IC50 = 81.0 nM 7.09 Antiproliferative activity against mouse L1210 after 48 hrs by SRB assay 21920638
NON-PROTEIN TARGET IC50 = 86.0 nM 7.07 Antiproliferative activity against human B16F0 after 48 hrs by SRB assay 21920638
MDA-MB-231 IC50 = 110.0 nM 6.96 Antiproliferative activity against human MDA-MB-231 after 48 hrs by SRB assay 21920638
CHO-VV 3-2 IC50 = 110.0 nM 6.96 Antiproliferative activity against colchicine and vinblastine-resistant CHO-VV 3... 21920638
NON-PROTEIN TARGET IC50 = 120.0 nM 6.92 Antiproliferative activity against human multidrug-resistant CEM/VLB cells after... 21920638
DU-145 IC50 = 1610.0 nM 5.79 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