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Compound Detail

CHEMBL1094607

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S=C(N/N=C/c1ccc2ccccc2n1)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094607
Phase Preclinical
Structure Type MOL
InChI Key MOMINPNNTHYBBO-LDADJPATSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
3.56
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4S
MW 306.39
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.86

Activity Summary

IC50 6 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.04 5.04 9130.0 1
HT-29
CHEMBL384
 IC50 4.77 4.77 16990.0 1
HCT-116
CHEMBL394
 IC50 4.67 4.66 21390.0 2
SGC-7901
CHEMBL614909
 IC50 4.58 4.58 26480.0 1
HeLa
CHEMBL399
 IC50 4.56 4.56 27390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 9130.0 nM 5.04 Antiproliferative activity against human HL60 cells after 72 hrs by sulforhodami... 20353152
HT-29 IC50 = 16990.0 nM 4.77 Antiproliferative activity against human HT-29 cells after 72 hrs by sulforhodam... 20353152
HCT-116 IC50 = 21390.0 nM 4.67 Antiproliferative activity against p53-deficient human HCT116 cells after 72 hrs... 22858101
HCT-116 IC50 = 22340.0 nM 4.65 Antiproliferative activity against human HCT116 cells expressing p53 after 72 hr... 22858101
SGC-7901 IC50 = 26480.0 nM 4.58 Antiproliferative activity against human SGC7901 cells after 72 hrs by sulforhod... 20353152
HeLa IC50 = 27390.0 nM 4.56 Antiproliferative activity against human HeLa cells after 72 hrs by sulforhodami... 20353152

Literature References

PubMed DOI Target Context # Activities
22858101 10.1016/j.bmcl.2012.07.030 SK-N-MC 3
22858101 10.1016/j.bmcl.2012.07.030 HCT-116 2
20353152 10.1021/jm9014394 SGC-7901 1
20353152 10.1021/jm9014394 HeLa 1
20353152 10.1021/jm9014394 HT-29 1
20353152 10.1021/jm9014394 HL-60 1

Data from ChEMBL 36 via Core Engine