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Compound Detail

CHEMBL4650215

INAVOLISIB
💊 Approved Drug
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💊 Approved Drug
C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4650215
Name INAVOLISIB
Phase Approved
Structure Type MOL
InChI Key SGEUNORSOZVTOL-CABZTGNLSA-N
Therapeutic ✓ Yes

Known Names

Gdc-0077 GDC0077 Inavolisib Itovebi RG-6114 RG6114 RO-7113755 RO7113755
8
Targets
17
Activities
3
Assay Types
13
PK Parameters
19
Publications
8
Known Names
5
Indications
1
Mechanisms

Molecular Properties

407.4
MW (Da)
1.82
ALogP
7
HBA
2
HBD
111.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2024
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral
USAN Stem -lisib
USAN Year 2020

Extended Properties

Molecular Formula C18H19F2N5O4
MW 407.38
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.96

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
PI3-kinase p110-alpha subunit inhibitor INHIBITOR Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform ✓ ✓

Indications

Breast Neoplasms Breast Neoplasms Neoplasms Neoplasms Endometrial Neoplasms

Activity Summary

Ki 12 meas. best 10.47
EC50 4 meas. best 8.0
IC50 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 10.47 10.47 0.0 2
Unchecked
CHEMBL612545
 Ki 10.47 10.47 0.0 1
Unchecked
CHEMBL612545
 EC50 8.0 8.0 10.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 7.91 7.8533 12.2 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 7.91 7.7967 12.2 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 EC50 7.72 7.72 19.0 1
MCF7
CHEMBL387
 EC50 7.52 7.52 30.0 1
Unchecked
CHEMBL612545
 IC50 7.25 7.25 56.0 1
HCC1954
CHEMBL1075459
 EC50 7.22 7.22 60.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 7.0 7.0 99.7 2
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 Ki 7.0 7.0 99.7 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1018.45 ng.hr.mL-1 Mus musculus
AUC 13402.8 ng.hr.mL-1 Mus musculus
CL 86.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.4 mL.min-1.kg-1 Homo sapiens
CL 2.4 mL.min-1.kg-1 Rattus norvegicus
CL 11.0 mL.min-1.kg-1 Mus musculus
CL 37.0 mL.min-1.kg-1 Mus musculus
F 58.0 % Rattus norvegicus
F 45.0 % Mus musculus
F 59.0 % Mus musculus
Fu 0.589 - Homo sapiens
Fu 0.608 - Rattus norvegicus
Fu 0.261 - Mus musculus

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 Ki = 0.034 nM 10.47 Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence... 36455032
Unchecked Ki = 0.034 nM 10.47 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 0.034 nM 10.47 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -
Unchecked EC50 = 10.0 nM 8.0 Antiproliferative activity against human KPL-4 cells assessed as reduction in ce... 36455032
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 12.2 nM 7.91 Inhibition of PI3Kdelta (unknown origin) using PIP2:3PS as substrate in presence... 36455032
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 12.2 nM 7.91 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 12.2 nM 7.91 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 18.2 nM 7.74 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 18.2 nM 7.74 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 18.2 nM 7.74 Inhibition of PI3Kgamma (unknown origin) using PIP2:3PS as substrate in presence... 36455032
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform EC50 = 19.0 nM 7.72 Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reducti... 36455032
MCF7 EC50 = 30.0 nM 7.52 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 36455032
Unchecked IC50 = 56.0 nM 7.25 Inhibition of PI3KC2b (unknown origin) 36455032
HCC1954 EC50 = 60.0 nM 7.22 Antiproliferative activity against human HCC1954 cells assessed as reduction in ... 36455032
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 99.7 nM 7.0 Inhibition of PI3Kbeta (unknown origin) using PIP2:3PS as substrate in presence ... 36455032
Phosphatidylinositol 3-kinase regulatory subunit beta Ki = 99.7 nM 7.0 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 99.7 nM 7.0 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -

Literature References

PubMed DOI Target Context # Activities
36455032 10.1021/acs.jmedchem.2c01422 ADMET 14
36455032 10.1021/acs.jmedchem.2c01422 Unchecked 12
36455032 10.1021/acs.jmedchem.2c01422 No relevant target 6
36455032 10.1021/acs.jmedchem.2c01422 HCC1954 4
36455032 10.1021/acs.jmedchem.2c01422 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 4
36923923 10.1021/acsmedchemlett.2c00544 HCC1954 2
36455032 10.1021/acs.jmedchem.2c01422 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
36455032 10.1021/acs.jmedchem.2c01422 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
36455032 10.1021/acs.jmedchem.2c01422 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
36455032 10.1021/acs.jmedchem.2c01422 MCF7 1
36455032 10.1021/acs.jmedchem.2c01422 Voltage-gated inwardly rectifying potassium channel KCNH2 1
36455032 10.1021/acs.jmedchem.2c01422 Sodium channel protein type 5 subunit alpha 1
36455032 10.1021/acs.jmedchem.2c01422 Voltage-dependent L-type calcium channel subunit alpha-1C 1
36455032 10.1021/acs.jmedchem.2c01422 Cytochrome P450 3A4 1
36455032 10.1021/acs.jmedchem.2c01422 Cytochrome P450 2D6 1
36455032 10.1021/acs.jmedchem.2c01422 Cytochrome P450 2C9 1
36455032 10.1021/acs.jmedchem.2c01422 Cytochrome P450 2C8 1
36455032 10.1021/acs.jmedchem.2c01422 Cytochrome P450 2C19 1
36455032 10.1021/acs.jmedchem.2c01422 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine