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Compound Detail

CHEMBL436624

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Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436624
Phase Preclinical
Structure Type MOL
InChI Key FSWMJRIVQDJZRP-HHHXNRCGSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

535.1
MW (Da)
5.73
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32ClFN4O2
MW 535.06
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.44

Activity Summary

IC50 10 meas. best 9.34
Ki 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.34 7.489 0.5 10
Kinesin-like protein KIF11
CHEMBL4581
 Ki 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.46 nM 9.34 Antiproliferative activity against human HCT116 cells after 72 hrs by Cell titer... 17922005
HCT-116 IC50 = 0.72 nM 9.14 Antiproliferative activity against IC50 biaryl selected drug-resistant against h... 17922005
HCT-116 IC50 = 1.0 nM 9.0 Antiproliferative activity against IC95 biaryl selected drug-resistant against h... 17922005
HCT-116 IC50 = 2.0 nM 8.7 Antiproliferative activity against human HCT116 cells after 72 hrs 17725339
HCT-116 IC50 = 22.0 nM 7.66 Antiproliferative activity against 3x IC95 biaryl selected drug-resistant agains... 17922005
HCT-116 IC50 = 87.3 nM 7.06 Antiproliferative activity against 3x IC95 biaryl selected human HCT116 cells ex... 17922005
Kinesin-like protein KIF11 Ki = 350.0 nM 6.46 Inhibition of KSP D130V mutant by ATPase assay 17725339
HCT-116 IC50 = 675.0 nM 6.17 Antiproliferative activity against IC95 biaryl selected human HCT116 cells expre... 17922005
HCT-116 IC50 = 903.0 nM 6.04 Antiproliferative activity against human HCT116 cells expressing Kinesin-like pr... 17922005
HCT-116 IC50 = 1190.0 nM 5.92 Antiproliferative activity against IC50 biaryl selected human HCT116 cells expre... 17922005
HCT-116 IC50 = 1372.0 nM 5.86 Antiproliferative activity against human HCT116 with KSP D130V mutant after 72 h... 17725339

Literature References

PubMed DOI Target Context # Activities
17922005 10.1038/nchembio.2007.34 HCT-116 8
17725339 10.1021/jm070435y Kinesin-like protein KIF11 2
17725339 10.1021/jm070435y HCT-116 2

Data from ChEMBL 36 via Core Engine