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Compound Detail

CHEMBL4800252

RISOVALISIB
🧪 Phase II
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🧪 Phase II
COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800252
Name RISOVALISIB
Phase Phase II
Structure Type MOL
InChI Key KTLQDDGRBDLKMN-UHFFFAOYSA-N

Known Names

Cyh 33 CYH-33 Cyh33 Risovalisib
7
Targets
9
Activities
1
Assay Types
18
PK Parameters
20
Publications
4
Known Names
3
Indications

Molecular Properties

598.6
MW (Da)
1.90
ALogP
11
HBA
1
HBD
134.5
PSA (Ų)
0.45
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -lisib

Extended Properties

Molecular Formula C24H29F3N8O5S
MW 598.61
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.86

Indications

Neoplasms Ovarian Neoplasms Breast Neoplasms

Activity Summary

IC50 9 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 3-kinase regulatory subunit alpha
CHEMBL2506
 IC50 8.55 8.55 2.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.23 8.23 5.9 1
Unchecked
CHEMBL612545
 IC50 8.08 7.5 8.4 3
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.1 7.1 78.7 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.22 6.22 598.1 1
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 6.0 6.0 1000.0 1
SJRH30
CHEMBL1075575
 IC50 5.99 5.99 1030.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2749.0 ng.hr.mL-1 Rattus norvegicus
AUC 3559.0 ng.hr.mL-1 Rattus norvegicus
CL 3.05 mL.min-1.kg-1 Homo sapiens
CL 28.97 mL.min-1.kg-1 Macaca fascicularis
CL 39.54 mL.min-1.kg-1 Canis lupus familiaris
CL 16.95 mL.min-1.kg-1 Rattus norvegicus
CL 21.57 mL.min-1.kg-1 Mus musculus
CL 24.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1389.05 nM Rattus norvegicus
F 36.9 % Rattus norvegicus
T1/2 6.795 hr Homo sapiens
T1/2 0.7175 hr Macaca fascicularis
T1/2 1.462 hr Canis lupus familiaris
T1/2 2.457 hr Rattus norvegicus
T1/2 1.561 hr Mus musculus
T1/2 1.49 hr Rattus norvegicus
T1/2 0.98 hr Rattus norvegicus
Tmax 0.875 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 3-kinase regulatory subunit alpha IC50 = 2.84 nM 8.55 Inhibition on PI3K Kinase Activity: The activity of purified kinase was detected... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 5.9 nM 8.23 Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measure... 33109399
Unchecked IC50 = 8.4 nM 8.08 Inhibition of human PI3K p110alpha H1047R mutant/p85alpha using PIP2 as substrat... 33109399
Unchecked IC50 = 17.1 nM 7.77 Inhibition of human PI3K p110alpha E545K mutant/p85alpha using PIP2 as substrate... 33109399
PI3-kinase p110-delta/p85-alpha IC50 = 78.7 nM 7.1 Inhibition of human PI3K p110delta/p85alpha using PIP2 as substrate in presence ... 33109399
Unchecked IC50 = 224.8 nM 6.65 Inhibition of human PI3Kgamma R459Q mutant using PIP2 as substrate in presence o... 33109399
PI3K p110 beta/p85 alpha IC50 = 598.1 nM 6.22 Inhibition of human PI3K p110beta/p85alpha using PIP2 as substrate incubated for... 33109399
RAF proto-oncogene serine/threonine-protein kinase IC50 = 1000.0 nM 6.0 Inhibition of human recombinant c-Raf Y340D/Y341D mutant (306 to end residues) u... 33109399
SJRH30 IC50 = 1030.0 nM 5.99 Antiproliferative activity against human Rh30 cells assessed as reduction in cel... 33109399

Literature References

PubMed DOI Target Context # Activities
33109399 10.1016/j.ejmech.2020.112913 ADMET 22
33109399 10.1016/j.ejmech.2020.112913 Unchecked 8
33109399 10.1016/j.ejmech.2020.112913 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 7
33109399 10.1016/j.ejmech.2020.112913 SK-OV-3 4
33109399 10.1016/j.ejmech.2020.112913 RAF proto-oncogene serine/threonine-protein kinase 2
33109399 10.1016/j.ejmech.2020.112913 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
33109399 10.1016/j.ejmech.2020.112913 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
33109399 10.1016/j.ejmech.2020.112913 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
33109399 10.1016/j.ejmech.2020.112913 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33109399 10.1016/j.ejmech.2020.112913 SJRH30 1
33109399 10.1016/j.ejmech.2020.112913 LoVo 1
33109399 10.1016/j.ejmech.2020.112913 Serine/threonine-protein kinase mTOR 1
33109399 10.1016/j.ejmech.2020.112913 ZR-75-1 1
33109399 10.1016/j.ejmech.2020.112913 SK-BR-3 1
33109399 10.1016/j.ejmech.2020.112913 HCC1954 1
33109399 10.1016/j.ejmech.2020.112913 MDA-MB-231 1
33109399 10.1016/j.ejmech.2020.112913 T47D 1
33109399 10.1016/j.ejmech.2020.112913 MCF7 1
33109399 10.1016/j.ejmech.2020.112913 BT-474 1
33109399 10.1016/j.ejmech.2020.112913 PI3-kinase p110-delta/p85-alpha 1

Data from ChEMBL 36 via Core Engine