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Compound Detail

CHEMBL1097257

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S=C(N/N=C/c1ccc2ccccc2n1)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097257
Phase Preclinical
Structure Type MOL
InChI Key JGNGTEFFQNBOLQ-YBFXNURJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

340.8
MW (Da)
4.21
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.43
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 C17H13ClN4S
MW 340.84
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.06

Activity Summary

IC50 2 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 4.06 4.06 87600.0 1
HT-29
CHEMBL384
 IC50 4.01 4.01 97180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 87600.0 nM 4.06 Antiproliferative activity against human SGC7901 cells after 72 hrs by sulforhod... 20353152
HT-29 IC50 = 97180.0 nM 4.01 Antiproliferative activity against human HT-29 cells after 72 hrs by sulforhodam... 20353152

Literature References

PubMed DOI Target Context # Activities
20353152 10.1021/jm9014394 HeLa 1
20353152 10.1021/jm9014394 HL-60 1
20353152 10.1021/jm9014394 HT-29 1
20353152 10.1021/jm9014394 SGC-7901 1

Data from ChEMBL 36 via Core Engine