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Compound Detail

CHEMBL4469414

LUVIXASERTIB
🧪 Phase II
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🧪 Phase II
Cc1cc(-c2cnn3c(NC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469414
Name LUVIXASERTIB
Phase Phase II
Structure Type MOL
InChI Key PMQUGSPFUBGJCZ-CHOKWEPUSA-N

Known Names

CFI-402257 CFI402257 Luvixasertib
5
Targets
12
Activities
2
Assay Types
8
PK Parameters
17
Publications
3
Known Names
3
Indications

Molecular Properties

498.6
MW (Da)
4.36
ALogP
8
HBA
3
HBD
113.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe
USAN Stem -sertib

Extended Properties

Molecular Formula C28H30N6O3
MW 498.59
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.19

Indications

Neoplasms Neoplasms Breast Neoplasms

Activity Summary

IC50 11 meas. best 9.22
Ki 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 Ki 10.0 10.0 0.1 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 9.22 8.585 0.6 6
Cytochrome P450 3A4
CHEMBL340
 IC50 6.29 5.57 510.0 2
HT-29
CHEMBL384
 IC50 6.25 6.25 557.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.1 5.1 8000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.89 4.89 13000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7500.0 ng.hr.mL-1 Mus musculus
AUC 3400.0 ng.hr.mL-1 Rattus norvegicus
AUC 25000.0 ng.hr.mL-1 Canis lupus familiaris
CL 14.0 mL.min-1.kg-1 Rattus norvegicus
CL 4.9 mL.min-1.kg-1 Canis lupus familiaris
Cmax 5014.14 nM Mus musculus
F 53.0 % Rattus norvegicus
F 114.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK Ki = 0.1 nM 10.0 Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged huma... 27437075
Dual specificity protein kinase TTK IC50 = 0.6 nM 9.22 Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... 32338514
Dual specificity protein kinase TTK IC50 = 1.2 nM 8.92 Inhibition of MPS1 (unknown origin) 31121430
Dual specificity protein kinase TTK IC50 = 1.3 nM 8.89 Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... 32338514
Dual specificity protein kinase TTK IC50 = 1.7 nM 8.77 Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged huma... 27437075
Dual specificity protein kinase TTK IC50 = 1.7 nM 8.77 Inhibition of human recombinant MPS1 38095579
Dual specificity protein kinase TTK IC50 = 116.0 nM 6.94 Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly... 32338514
Cytochrome P450 3A4 IC50 = 510.0 nM 6.29 Inhibition of CYP3A4 (unknown origin) preincubated for 10 mins followed by addit... 27437075
HT-29 IC50 = 557.0 nM 6.25 Antiproliferative activity against human HT-29 cells after 96 hrs by crystal vio... 32338514
Cytochrome P450 2C19 IC50 = 8000.0 nM 5.1 Inhibition of CYP2C19 (unknown origin) preincubated for 10 mins followed by addi... 27437075
Cytochrome P450 2C9 IC50 = 13000.0 nM 4.89 Inhibition of CYP2C9 (unknown origin) preincubated for 10 mins followed by addit... 27437075
Cytochrome P450 3A4 IC50 = 14000.0 nM 4.85 Inhibition of CYP3A4 (unknown origin) preincubated for 10 mins followed by addit... 27437075

Literature References

PubMed DOI Target Context # Activities
27437075 10.1021/acsmedchemlett.5b00485 ADMET 11
27437075 10.1021/acsmedchemlett.5b00485 HCT-116 4
27437075 10.1021/acsmedchemlett.5b00485 No relevant target 3
32338514 10.1021/acs.jmedchem.9b02035 Dual specificity protein kinase TTK 3
27437075 10.1021/acsmedchemlett.5b00485 Dual specificity protein kinase TTK 2
27437075 10.1021/acsmedchemlett.5b00485 Cytochrome P450 3A4 2
37037136 10.1016/j.ejmech.2023.115334 HCT-116 1
31121430 10.1016/j.ejmech.2019.04.047 Dual specificity protein kinase TTK 1
38095579 10.1021/acs.jmedchem.3c00963 Dual specificity protein kinase TTK 1
32338514 10.1021/acs.jmedchem.9b02035 HT-29 1
27437075 10.1021/acsmedchemlett.5b00485 Cytochrome P450 2C19 1
27437075 10.1021/acsmedchemlett.5b00485 Cytochrome P450 2C9 1
27437075 10.1021/acsmedchemlett.5b00485 Cytochrome P450 2D6 1
27437075 10.1021/acsmedchemlett.5b00485 Cytochrome P450 1A2 1
27437075 10.1021/acsmedchemlett.5b00485 HT-29 1
27437075 10.1021/acsmedchemlett.5b00485 OVCAR-3 1
27437075 10.1021/acsmedchemlett.5b00485 MDA-MB-468 1

Data from ChEMBL 36 via Core Engine