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Compound Detail

CHEMBL2216863

DEZAPELISIB
🧪 Phase II
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🧪 Phase II
Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216863
Name DEZAPELISIB
Phase Phase II
Structure Type MOL
InChI Key RSIWALKZYXPAGW-NSHDSACASA-N

Known Names

Dezapelisib INCB040093
7
Targets
13
Activities
1
Assay Types
4
PK Parameters
13
Publications
2
Known Names

Molecular Properties

421.5
MW (Da)
3.71
ALogP
8
HBA
2
HBD
100.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -lisib
USAN Year 2016

Extended Properties

Molecular Formula C20H16FN7OS
MW 421.46
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.42

Activity Summary

IC50 13 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.47 7.83 3.4 3
Pfeiffer
CHEMBL4296489
 IC50 7.85 7.515 14.0 2
SU-DHL-6
CHEMBL4296496
 IC50 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 IC50 7.46 7.46 35.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 5.7 5.7 2000.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.64 5.64 2297.0 2
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 5.43 5.43 3751.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2065.15 ng.hr.mL-1 Macaca fascicularis
AUC 1854.42 ng.hr.mL-1 Rattus norvegicus
Fu 0.17 - Homo sapiens
T1/2 1.3 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.4 nM 8.47 Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bis... 31749910
Pfeiffer IC50 = 14.0 nM 7.85 Cytotoxicity against human Pfeiffer cells assessed as reduction in cell viabilit... 31749910
SU-DHL-6 IC50 = 18.0 nM 7.75 Cytotoxicity against human SUDHL6 cells assessed as reduction in cell viability ... 31749910
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 31.0 nM 7.51 Inhibition of PI3Kdelta (unknown origin) 30530193
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 31.0 nM 7.51 Inhibition of PI3Kdelta in basophil derived from B-cell malignant patient 30582813
Unchecked IC50 = 35.0 nM 7.46 Cytotoxicity against basophil derived from B-cell malignant patient by cell-tite... 30582813
Pfeiffer IC50 = 66.0 nM 7.18 Cytotoxicity against human Pfeiffer cells assessed as reduction in protein bindi... 31749910
Tyrosine-protein kinase receptor UFO IC50 = 2000.0 nM 5.7 TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM Mg... -
Tyrosine-protein kinase receptor UFO IC50 = 2000.0 nM 5.7 Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM MgCl2,... -
Tyrosine-protein kinase receptor UFO IC50 = 2000.0 nM 5.7 TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM Mg... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2297.0 nM 5.64 Inhibition of PI3Kgamma (unknown origin) 30530193
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2300.0 nM 5.64 Inhibition of PI3Kgamma in basophil derived from B-cell malignant patient 30582813
PI3K p110 beta/p85 alpha IC50 = 3751.0 nM 5.43 Inhibition of human full length recombinant N-terminal His-tagged PI3Kbeta/p85al... 30530193

Literature References

PubMed DOI Target Context # Activities
31749910 10.1021/acsmedchemlett.9b00334 ADMET 4
22924688 10.1021/jm300847w Unchecked 3
30582813 10.1021/acs.jmedchem.8b01298 Unchecked 3
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
31749910 10.1021/acsmedchemlett.9b00334 Pfeiffer 2
30530193 10.1016/j.ejmech.2018.11.072 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
30530193 10.1016/j.ejmech.2018.11.072 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30530193 10.1016/j.ejmech.2018.11.072 PI3K p110 beta/p85 alpha 1
30530193 10.1016/j.ejmech.2018.11.072 PI3-kinase p110-alpha/p85-alpha 1
30582813 10.1021/acs.jmedchem.8b01298 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
30582813 10.1021/acs.jmedchem.8b01298 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
31749910 10.1021/acsmedchemlett.9b00334 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
31749910 10.1021/acsmedchemlett.9b00334 SU-DHL-6 1

Data from ChEMBL 36 via Core Engine