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Compound Detail

CHEMBL4211915

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C[C@H]1COCCN1c1nc(-c2cnc(N)cc2F)cc(C2(S(C)(=O)=O)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211915
Phase Preclinical
Structure Type MOL
InChI Key LBIPJQHFIZPQHA-NSHDSACASA-N
10
Targets
12
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
1.52
ALogP
8
HBA
1
HBD
111.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22FN5O3S
MW 407.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.66

Activity Summary

IC50 12 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 8.0 7.9733 10.0 3
MCF7
CHEMBL387
 IC50 7.96 7.96 11.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.82 7.82 15.0 1
T47D
CHEMBL614361
 IC50 7.52 7.52 30.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.34 7.34 46.0 1
HUVEC
CHEMBL613979
 IC50 6.97 6.97 108.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.73 6.73 186.0 1
Unchecked
CHEMBL612545
 IC50 6.71 6.71 196.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.69 6.69 204.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.42 6.42 376.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5435.0 ng.hr.mL-1 Mus musculus
AUC 10397.0 ng.hr.mL-1 Mus musculus
CL 5.0 mL.min-1.kg-1 Homo sapiens
CL 40.0 mL.min-1.kg-1 Mus musculus
CL 15.2 mL.min-1.kg-1 Mus musculus
Cmax 7323.24 nM Mus musculus
F 94.6 % Mus musculus
T1/2 1.4 hr Mus musculus
T1/2 2.87 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-alpha/p85-alpha IC50 = 10.0 nM 8.0 Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a... 30034607
MCF7 IC50 = 11.0 nM 7.96 Antiproliferative activity against human MCF7 cells harboring PIK3CA E545K mutan... 30034607
PI3-kinase p110-alpha/p85-alpha IC50 = 11.0 nM 7.96 Inhibition of recombinant human His-tagged p85alpha/p110alpha E542K mutant expre... 30034607
PI3-kinase p110-alpha/p85-alpha IC50 = 11.0 nM 7.96 Inhibition of recombinant human His-tagged p85alpha/p110alpha E545K mutant expre... 30034607
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 15.0 nM 7.82 Inhibition of p110alpha H1047R mutant (unknown origin) 30034607
T47D IC50 = 30.0 nM 7.52 Antiproliferative activity against human T47D cells harboring PI3KCA H1047R muta... 30034607
PI3-kinase p110-delta/p85-alpha IC50 = 46.0 nM 7.34 Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/rec... 30034607
HUVEC IC50 = 108.0 nM 6.97 Cytotoxicity against HUVEC after 72 hrs by MTT assay 30034607
Serine/threonine-protein kinase mTOR IC50 = 186.0 nM 6.73 Inhibition of recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 r... 30034607
Unchecked IC50 = 196.0 nM 6.71 Inhibition of PI3K in human PC3 cells assessed as reduction in AKT phosphorylati... 30034607
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 204.0 nM 6.69 Inhibition of recombinant human full-length His-tagged p110gamma expressed in ba... 30034607
PI3K p110 beta/p85 alpha IC50 = 376.0 nM 6.42 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/reco... 30034607

Literature References

PubMed DOI Target Context # Activities
30034607 10.1021/acsmedchemlett.8b00167 Mus musculus 11
30034607 10.1021/acsmedchemlett.8b00167 ADMET 5
30034607 10.1021/acsmedchemlett.8b00167 PI3-kinase p110-alpha/p85-alpha 3
30034607 10.1021/acsmedchemlett.8b00167 HT-29 2
30034607 10.1021/acsmedchemlett.8b00167 Cytochrome P450 3A4 2
30034607 10.1021/acsmedchemlett.8b00167 HUVEC 1
30034607 10.1021/acsmedchemlett.8b00167 Cytochrome P450 2D6 1
30034607 10.1021/acsmedchemlett.8b00167 Cytochrome P450 2C19 1
30034607 10.1021/acsmedchemlett.8b00167 Cytochrome P450 2C9 1
30034607 10.1021/acsmedchemlett.8b00167 Cytochrome P450 2C8 1
30034607 10.1021/acsmedchemlett.8b00167 Cytochrome P450 2B6 1
30034607 10.1021/acsmedchemlett.8b00167 Cytochrome P450 1A2 1
30034607 10.1021/acsmedchemlett.8b00167 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
30034607 10.1021/acsmedchemlett.8b00167 Serine/threonine-protein kinase ATR 1
30034607 10.1021/acsmedchemlett.8b00167 Serine/threonine-protein kinase mTOR 1
30034607 10.1021/acsmedchemlett.8b00167 PI3-kinase p110-delta/p85-alpha 1
30034607 10.1021/acsmedchemlett.8b00167 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30034607 10.1021/acsmedchemlett.8b00167 PI3K p110 beta/p85 alpha 1
30034607 10.1021/acsmedchemlett.8b00167 MCF7 1
30034607 10.1021/acsmedchemlett.8b00167 T47D 1

Data from ChEMBL 36 via Core Engine