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Compound Detail

CHEMBL1684984

IZORLISIB
🧪 Phase II
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🧪 Phase II
CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684984
Name IZORLISIB
Phase Phase II
Structure Type MOL
InChI Key JEGHXKRHKHPBJD-UHFFFAOYSA-N

Known Names

Ch 5132799 CH-5132799 CH5132799 CH5132799-000 Izorlisib Pa-799 PA799
12
Targets
22
Activities
1
Assay Types
30
PK Parameters
20
Publications
7
Known Names
1
Indications
1
Mechanisms

Molecular Properties

377.4
MW (Da)
-0.33
ALogP
9
HBA
1
HBD
127.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -lisib

Extended Properties

Molecular Formula C15H19N7O3S
MW 377.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.49

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
PI3-kinase class I inhibitor INHIBITOR PI3-kinase class I ✓ ✓

Indications

Neoplasms

Activity Summary

IC50 22 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.85 7.85 14.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.5 7.5 32.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.44 7.44 36.0 3
T47D
CHEMBL614361
 IC50 7.25 7.25 56.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.92 6.5067 120.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.92 6.7133 120.0 3
SK-OV-3
CHEMBL614925
 IC50 6.92 6.92 120.0 1
ME-180
CHEMBL1075499
 IC50 6.85 6.85 140.0 1
MFE-280
CHEMBL1075502
 IC50 6.75 6.75 180.0 1
HCT-116
CHEMBL394
 IC50 6.7 6.7 200.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.8 5.8 1600.0 1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 IC50 5.28 5.28 5300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1930.0 ng.hr.mL-1 Mus musculus
AUC 978.0 ng.hr.mL-1 Mus musculus
AUC 1350.0 ng.hr.mL-1 Rattus norvegicus
AUC 1790.0 ng.hr.mL-1 Rattus norvegicus
AUC 660.0 ng.hr.mL-1 Canis lupus familiaris
AUC 1430.0 ng.hr.mL-1 Canis lupus familiaris
AUC 692.0 ng.hr.mL-1 Macaca mulatta
AUC 2170.0 ng.hr.mL-1 Macaca mulatta
CL 17.5 mL.min-1.kg-1 Mus musculus
CL 6.3 mL.min-1.kg-1 Rattus norvegicus
CL 6.4 mL.min-1.kg-1 Canis lupus familiaris
CL 6.2 mL.min-1.kg-1 Macaca mulatta
CL 5.37 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 3.0 uL.min-1.(10^6cells)-1 Homo sapiens
F 101.0 % Mus musculus
F 101.0 % Mus musculus
F 66.2 % Rattus norvegicus
F 54.2 % Canis lupus familiaris
F 78.4 % Macaca mulatta
T1/2 6.0 hr Homo sapiens
T1/2 1.7 hr Mus musculus
T1/2 3.8 hr Mus musculus
T1/2 2.6 hr Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus
T1/2 1.6 hr Canis lupus familiaris
T1/2 3.3 hr Canis lupus familiaris
T1/2 3.2 hr Macaca mulatta
T1/2 6.7 hr Macaca mulatta
Tmax 0.25 hr Mus musculus
Tmax 0.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 14.0 nM 7.85 Inhibition of PI3Kalpha (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 14.0 nM 7.85 Inhibition of PI3Kalpha (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 14.0 nM 7.85 Inhibition of P13Kalpha (unknown origin) 36462440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 14.0 nM 7.85 Inhibition of PI3Kalpha 21316229
NON-PROTEIN TARGET IC50 = 32.0 nM 7.5 Antiproliferative activity against human KPL4 cells 21316229
NON-PROTEIN TARGET IC50 = 32.0 nM 7.5 Antiproliferative activity against human KPL4 cells expressing PI3Kalpha H1047R ... 21316229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 36.0 nM 7.44 Inhibition of PI3Kgamma 21316229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 36.0 nM 7.44 Inhibition of PI3Kgamma (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 36.0 nM 7.44 Inhibition of PI3Kgamma (unknown origin) -
T47D IC50 = 56.0 nM 7.25 Antiproliferative activity against human T47D cells expressing PI3Kalpha H1047R ... 21316229
SK-OV-3 IC50 = 120.0 nM 6.92 Antiproliferative activity against human SKOV3 cells expressing PI3Kalpha H1047R... 21316229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 120.0 nM 6.92 Inhibition of PI3Kdelta (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 120.0 nM 6.92 Inhibition of PI3Kbeta (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 120.0 nM 6.92 Inhibition of PI3Kbeta 21316229
ME-180 IC50 = 140.0 nM 6.85 Antiproliferative activity against human ME180 cells expressing PI3Kalpha E545K ... 21316229
MFE-280 IC50 = 180.0 nM 6.75 Antiproliferative activity against human MFE280 cells expressing PI3Kalpha H1047... 21316229
HCT-116 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HCT116 cells expressing PI3Kalpha H1047... 21316229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 500.0 nM 6.3 Inhibition of PI3Kdelta 21316229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 500.0 nM 6.3 Inhibition of PI3Kdelta (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 500.0 nM 6.3 Inhibition of PI3Kbeta (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
21316229 10.1016/j.bmcl.2011.01.065 Mus musculus 8
21316229 10.1016/j.bmcl.2011.01.065 Rhesus monkey 7
21316229 10.1016/j.bmcl.2011.01.065 Canis familiaris 7
21316229 10.1016/j.bmcl.2011.01.065 Rattus norvegicus 7
21316229 10.1016/j.bmcl.2011.01.065 NON-PROTEIN TARGET 5
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL3301361 No relevant target 2
- 10.6019/CHEMBL3301361 ADMET 2
21316229 10.1016/j.bmcl.2011.01.065 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
21316229 10.1016/j.bmcl.2011.01.065 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
21316229 10.1016/j.bmcl.2011.01.065 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha 1
21316229 10.1016/j.bmcl.2011.01.065 Phosphatidylinositol 3-kinase catalytic subunit type 3 1
21316229 10.1016/j.bmcl.2011.01.065 Serine/threonine-protein kinase mTOR 1
21316229 10.1016/j.bmcl.2011.01.065 Unchecked 1
21316229 10.1016/j.bmcl.2011.01.065 HCT-116 1
21316229 10.1016/j.bmcl.2011.01.065 T47D 1
21316229 10.1016/j.bmcl.2011.01.065 PC-3 1
21316229 10.1016/j.bmcl.2011.01.065 Liver microsomes 1

Data from ChEMBL 36 via Core Engine