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Compound Detail

CHEMBL444467

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c1ccc(-c2cccc(-c3ccsc3)n2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444467
Phase Preclinical
Structure Type MOL
InChI Key WTTPKHYOONAAAG-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
3.87
ALogP
3
HBA
0
HBD
25.8
PSA (Ų)
0.68
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 C14H10N2S
MW 238.31
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.96

Activity Summary

IC50 4 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.57 4.57 26840.0 1
HCT-15
CHEMBL612263
 IC50 4.38 4.38 42150.0 1
SK-OV-3
CHEMBL614925
 IC50 4.24 4.24 58260.0 1
SK-MEL-2
CHEMBL614917
 IC50 4.11 4.11 77240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 26840.0 nM 4.57 Cytotoxicity against human A549 cells after 48 hrs 17673337
HCT-15 IC50 = 42150.0 nM 4.38 Cytotoxicity against human HCT15 cells after 48 hrs 17673337
SK-OV-3 IC50 = 58260.0 nM 4.24 Cytotoxicity against human SK-OV3 cells after 48 hrs 17673337
SK-MEL-2 IC50 = 77240.0 nM 4.11 Cytotoxicity against human SK-MEL-2 cells after 48 hrs 17673337

Literature References

PubMed DOI Target Context # Activities
17673337 10.1016/j.ejmech.2007.05.002 A549 1
17673337 10.1016/j.ejmech.2007.05.002 SK-OV-3 1
17673337 10.1016/j.ejmech.2007.05.002 SK-MEL-2 1
17673337 10.1016/j.ejmech.2007.05.002 HCT-15 1

Data from ChEMBL 36 via Core Engine