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Compound Detail

CHEMBL4086002

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O=C1c2ccccc2C(=O)c2c1cc(NCc1ccc(C(F)(F)F)cc1)c1nsnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086002
Phase Preclinical
Structure Type MOL
InChI Key XVEVGFKYHIKRFC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
5.10
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H12F3N3O2S
MW 439.42
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.14 4.14 72000.0 1
ZR-75-30
CHEMBL1075613
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 72000.0 nM 4.14 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28351590
ZR-75-30 IC50 = 98000.0 nM 4.01 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 28351590

Literature References

PubMed DOI Target Context # Activities
28351590 10.1016/j.bmcl.2017.03.039 A549 1
28351590 10.1016/j.bmcl.2017.03.039 HCT-116 1
28351590 10.1016/j.bmcl.2017.03.039 ZR-75-30 1

Data from ChEMBL 36 via Core Engine