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Compound Detail

CHEMBL1096926

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CN(C)C(=S)N/N=C/c1ccc2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096926
Phase Preclinical
Structure Type MOL
InChI Key KQMMLQQHWDVXNI-NTEUORMPSA-N
23
Targets
28
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

258.4
MW (Da)
2.00
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N4S
MW 258.35
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.71

Activity Summary

IC50 27 meas. best 8.7
Kd 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.7 7.285 2.0 4
HT-29
CHEMBL384
 IC50 7.7 7.7 20.0 1
A-375
CHEMBL613859
 IC50 7.7 7.7 20.0 1
MDA-MB-231
CHEMBL400
 IC50 7.7 7.7 20.0 1
SGC-7901
CHEMBL614909
 IC50 7.52 7.52 30.0 1
U-937
CHEMBL612794
 IC50 7.52 7.52 30.0 1
HL-60
CHEMBL383
 IC50 7.3 7.3 50.0 1
K562
CHEMBL385
 IC50 7.22 7.22 60.0 1
LoVo
CHEMBL614721
 IC50 7.22 7.22 60.0 1
NCI-H23
CHEMBL614997
 IC50 7.1 7.1 80.0 1
HeLa
CHEMBL399
 IC50 7.05 7.05 90.0 1
MKN-28
CHEMBL614353
 IC50 6.77 6.77 170.0 1
Bel-7402
CHEMBL614279
 IC50 6.75 6.75 180.0 1
HCT-116
CHEMBL394
 IC50 6.66 6.1333 220.0 3
SMMC-7721
CHEMBL613831
 IC50 6.62 6.62 240.0 1
MCF7
CHEMBL387
 IC50 6.47 6.47 340.0 1
MDA-MB-435
CHEMBL614697
 IC50 6.43 6.43 370.0 1
A549
CHEMBL392
 IC50 6.35 6.35 450.0 1
KB
CHEMBL398
 IC50 6.11 6.11 770.0 1
SK-N-MC
CHEMBL614163
 IC50 6.09 6.09 810.0 1
MKN-45
CHEMBL614354
 IC50 6.08 6.08 830.0 1
NHDF
CHEMBL614200
 IC50 4.93 4.93 11660.0 1
DNA topoisomerase 2-alpha
CHEMBL1806
 Kd 4.74 4.74 18300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Antiproliferative activity against human Rh30 cells after 72 hrs by sulforhodami... 20353152
MDA-MB-231 IC50 = 20.0 nM 7.7 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by sulfor... 20353152
A-375 IC50 = 20.0 nM 7.7 Antiproliferative activity against human A375 cells after 72 hrs by sulforhodami... 20353152
HT-29 IC50 = 20.0 nM 7.7 Antiproliferative activity against human HT-29 cells after 72 hrs by sulforhodam... 20353152
U-937 IC50 = 30.0 nM 7.52 Antiproliferative activity against human U937 cells after 72 hrs by sulforhodami... 20353152
SGC-7901 IC50 = 30.0 nM 7.52 Antiproliferative activity against human SGC7901 cells after 72 hrs by sulforhod... 20353152
HL-60 IC50 = 50.0 nM 7.3 Antiproliferative activity against human HL60 cells after 72 hrs by sulforhodami... 20353152
K562 IC50 = 60.0 nM 7.22 Antiproliferative activity against human K562 cells after 72 hrs by sulforhodami... 20353152
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Antiproliferative activity against human K562/A02 cells after 72 hrs by sulforho... 20353152
LoVo IC50 = 60.0 nM 7.22 Antiproliferative activity against human LoVo cells after 72 hrs by sulforhodami... 20353152
NCI-H23 IC50 = 80.0 nM 7.1 Antiproliferative activity against human NCI-H23 cells after 72 hrs by sulforhod... 20353152
HeLa IC50 = 90.0 nM 7.05 Antiproliferative activity against human HeLa cells after 72 hrs by sulforhodami... 20353152
MKN-28 IC50 = 170.0 nM 6.77 Antiproliferative activity against human MKN28 cells after 72 hrs by sulforhodam... 20353152
Bel-7402 IC50 = 180.0 nM 6.75 Antiproliferative activity against human Bel7402 cells after 72 hrs by sulforhod... 20353152
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Antiproliferative activity against human MCF7/ADR cells after 72 hrs by sulforho... 20353152
HCT-116 IC50 = 220.0 nM 6.66 Antiproliferative activity against human HCT116 cells after 72 hrs by sulforhoda... 20353152
SMMC-7721 IC50 = 240.0 nM 6.62 Antiproliferative activity against human SMMC7721 cells after 72 hrs by sulforho... 20353152
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Antiproliferative activity against human KB/VCR cells after 72 hrs by sulforhoda... 20353152
MCF7 IC50 = 340.0 nM 6.47 Antiproliferative activity against human MCF7 cells after 72 hrs by sulforhodami... 20353152
MDA-MB-435 IC50 = 370.0 nM 6.43 Antiproliferative activity against human MDA-MB-435 cells after 72 hrs by sulfor... 20353152

Literature References

PubMed DOI Target Context # Activities
20353152 10.1021/jm9014394 DNA topoisomerase 2-alpha 18
20353152 10.1021/jm9014394 HT-29 7
20353152 10.1021/jm9014394 NON-PROTEIN TARGET 5
20353152 10.1021/jm9014394 Mus musculus 3
20353152 10.1021/jm9014394 DNA topoisomerase 1 3
20353152 10.1021/jm9014394 CCRF S-180 3
22858101 10.1016/j.bmcl.2012.07.030 HCT-116 2
22858101 10.1016/j.bmcl.2012.07.030 SK-N-MC 2
20353152 10.1021/jm9014394 K562 1
20353152 10.1021/jm9014394 A-375 1
20353152 10.1021/jm9014394 MKN-28 1
20353152 10.1021/jm9014394 MDA-MB-231 1
20353152 10.1021/jm9014394 LoVo 1
20353152 10.1021/jm9014394 A549 1
20353152 10.1021/jm9014394 NCI-H23 1
20353152 10.1021/jm9014394 HCT-116 1
22858101 10.1016/j.bmcl.2012.07.030 NHDF 1
20353152 10.1021/jm9014394 MKN-45 1
20353152 10.1021/jm9014394 MDA-MB-435 1
20353152 10.1021/jm9014394 MCF7 1

Data from ChEMBL 36 via Core Engine