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Compound Detail

CHEMBL1222153

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O=C1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1222153
Phase Preclinical
Structure Type MOL
InChI Key WNVWLPPJRMIRBG-UHFFFAOYSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
4.26
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12F3NO
MW 291.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.88

Activity Summary

IC50 10 meas. best 9.35
Ki 6 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.35 7.8025 0.5 8
Kinesin-like protein KIF11
CHEMBL4581
 Ki 8.85 8.3575 1.4 4
Unchecked
CHEMBL612545
 Ki 8.68 7.82 2.1 2
Kinesin-like protein KIF11
CHEMBL4581
 IC50 7.34 7.34 46.0 1
HeLa
CHEMBL399
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.45 nM 9.35 Antiproliferative activity against human HCT116 cells expressing Kinesin-like pr... 17922005
HCT-116 IC50 = 0.83 nM 9.08 Antiproliferative activity against IC50 biaryl selected human HCT116 cells expre... 17922005
Kinesin-like protein KIF11 Ki = 1.4 nM 8.85 Inhibition of human KSP A133D mutant using varying ATP levels in presence of sat... 17922005
Kinesin-like protein KIF11 Ki = 1.8 nM 8.74 Inhibition of human wild type Eg5 using varying ATP levels in presence of satura... 17922005
Unchecked Ki = 2.1 nM 8.68 Inhibition of human KSP KHC-L5 mutant using varying ATP levels in presence of sa... 17922005
Kinesin-like protein KIF11 Ki = 2.2 nM 8.66 Inhibition of human KSP D130V mutant using varying ATP levels in presence of sat... 17922005
HCT-116 IC50 = 3.3 nM 8.48 Antiproliferative activity against IC95 biaryl selected human HCT116 cells expre... 17922005
HCT-116 IC50 = 6.9 nM 8.16 Antiproliferative activity against 3x IC95 biaryl selected human HCT116 cells ex... 17922005
HCT-116 IC50 = 36.0 nM 7.44 Antiproliferative activity against human HCT116 cells after 72 hrs by Cell titer... 17922005
HCT-116 IC50 = 36.0 nM 7.44 Antiproliferative activity against IC50 biaryl selected drug-resistant against h... 17922005
Kinesin-like protein KIF11 IC50 = 46.0 nM 7.34 Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain AT... 21599002
Kinesin-like protein KIF11 Ki = 66.0 nM 7.18 Inhibition of human KSP I299F mutant in 6x IC95 biaryl selected human HCT116 cel... 17922005
Unchecked Ki = 109.0 nM 6.96 Inhibition of KSP A356 mutant in 3x IC95 biaryl selected human HCT116 cells usin... 17922005
HCT-116 IC50 = 162.0 nM 6.79 Antiproliferative activity against IC95 biaryl selected drug-resistant against h... 17922005
HeLa IC50 = 280.0 nM 6.55 Cytotoxicity against human HeLa cells after 72 hrs by MTS assay 21599002
HCT-116 IC50 = 2090.0 nM 5.68 Antiproliferative activity against 3x IC95 biaryl selected drug-resistant agains... 17922005

Literature References

PubMed DOI Target Context # Activities
17922005 10.1038/nchembio.2007.34 Kinesin-like protein KIF11 12
17922005 10.1038/nchembio.2007.34 HCT-116 9
17922005 10.1038/nchembio.2007.34 Unchecked 4
21599002 10.1021/jm200448n HeLa 2
17922005 10.1038/nchembio.2007.34 SK-OV-3 1
17922005 10.1038/nchembio.2007.34 Centromere-associated protein E 1
17922005 10.1038/nchembio.2007.34 Kinesin-like protein KIF1A 1
17922005 10.1038/nchembio.2007.34 Kinesin-like protein KIF23 1
17922005 10.1038/nchembio.2007.34 Kinesin-like protein KIF6 1
17922005 10.1038/nchembio.2007.34 Kinesin-like protein KIFC1 1
17922005 10.1038/nchembio.2007.34 Kinesin-like protein KIF2C 1
17922005 10.1038/nchembio.2007.34 Chromosome-associated kinesin KIF4A 1
21599002 10.1021/jm200448n Kinesin-like protein KIF11 1

Data from ChEMBL 36 via Core Engine