Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2170081

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170081
Phase Preclinical
Structure Type MOL
InChI Key KUGIFHQBIIHRIZ-CYBMUJFWSA-N
7
Targets
9
Activities
2
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
1.75
ALogP
11
HBA
2
HBD
152.3
PSA (Ų)
0.47
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28FN9O3S
MW 517.59
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.63

Activity Summary

Ki 6 meas. best 9.0
IC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 9.0 9.0 1.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 Ki 8.7 8.7 2.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 Ki 8.4 8.4 4.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 2
PI3K p110 beta/p85 alpha
CHEMBL3038510
 Ki 8.22 8.22 6.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 4.83 4.83 14800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3600.0 ng.hr.mL-1 Mus musculus
AUC 2587.95 ng.hr.mL-1 Rattus norvegicus
CL 6.667 mL.min-1.kg-1 Rattus norvegicus
CL 22.0 mL.min-1.g-1 Homo sapiens
CL 20.0 mL.min-1.g-1 Rattus norvegicus
CL 7.5 mL.min-1.kg-1 Rattus norvegicus
F 60.0 % Rattus norvegicus
F 57.0 % Rattus norvegicus
Fu 0.08 - Rattus norvegicus
MRT 3.9 hr Rattus norvegicus
T1/2 3.3 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 gamma isoform Ki = 1.0 nM 9.0 Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculo... 22897589
PI3-kinase p110-delta/p85-alpha Ki = 2.0 nM 8.7 Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed ... 22897589
Unchecked IC50 = 4.0 nM 8.4 Inhibition of PI3K-mediated AKT Ser473 phosphorylation in human U87MG cells afte... 22897589
Unchecked IC50 = 4.0 nM 8.4 Inhibition of PI3K-mediated Akt S473 phosphorylation in human U87MG cells after ... 25466188
PI3-kinase p110-alpha/p85-alpha Ki = 4.0 nM 8.4 Inhibition of human N-terminal polyHis-tagged PI3K p110alpha/p85alpha expressed ... 22897589
PI3-kinase p110-alpha/p85-alpha Ki = 4.0 nM 8.4 Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in... 25466188
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 4.0 nM 8.4 Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) meas... -
PI3K p110 beta/p85 alpha Ki = 6.0 nM 8.22 Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed i... 22897589
Serine/threonine-protein kinase mTOR IC50 = 14800.0 nM 4.83 Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknow... 25466188

Literature References

PubMed DOI Target Context # Activities
22897589 10.1021/jm300846z Rattus norvegicus 5
22897589 10.1021/jm300846z NON-PROTEIN TARGET 4
25466188 10.1016/j.bmcl.2014.10.085 Rattus norvegicus 4
22897589 10.1021/jm300846z Mus musculus 3
25466188 10.1016/j.bmcl.2014.10.085 PI3-kinase p110-delta/p85-alpha 2
22897589 10.1021/jm300846z Unchecked 2
25466188 10.1016/j.bmcl.2014.10.085 Liver microsome 2
22897589 10.1021/jm300846z Liver microsomes 2
22897589 10.1021/jm300846z PI3-kinase p110-delta/p85-alpha 1
22897589 10.1021/jm300846z Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
22897589 10.1021/jm300846z PI3K p110 beta/p85 alpha 1
22897589 10.1021/jm300846z PI3-kinase p110-alpha/p85-alpha 1
25466188 10.1016/j.bmcl.2014.10.085 Unchecked 1
25466188 10.1016/j.bmcl.2014.10.085 Serine/threonine-protein kinase mTOR 1
25466188 10.1016/j.bmcl.2014.10.085 PI3-kinase p110-alpha/p85-alpha 1
22897589 10.1021/jm300846z Serine/threonine-protein kinase mTOR 1
25466188 10.1016/j.bmcl.2014.10.085 Plasma 1
25466188 10.1016/j.bmcl.2014.10.085 LLC-PK1 1
25466188 10.1016/j.bmcl.2014.10.085 PI3K p110 beta/p85 alpha 1
22897589 10.1021/jm300846z Phosphatidylinositol 3-kinase catalytic subunit type 3 1

Data from ChEMBL 36 via Core Engine