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

CHEMBL1234354

PF-04691502
🧪 Phase II
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
🧪 Phase II
COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1234354
Name PF-04691502
Phase Phase II
Structure Type MOL
InChI Key XDLYKKIQACFMJG-WKILWMFISA-N

Known Names

Pf-04691502 PF-4691502
16
Targets
45
Activities
3
Assay Types
7
PK Parameters
20
Publications
2
Known Names
3
Indications
2
Mechanisms

Molecular Properties

425.5
MW (Da)
2.25
ALogP
9
HBA
2
HBD
125.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C22H27N5O4
MW 425.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.70

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Serine/threonine-protein kinase mTOR inhibitor INHIBITOR Serine/threonine-protein kinase mTOR ✓ ✓
PI3-kinase class I inhibitor INHIBITOR PI3-kinase class I ✓ ✓

Indications

Breast Neoplasms Breast Neoplasms Neoplasms

Activity Summary

IC50 26 meas. best 8.8
Ki 18 meas. best 9.24
Kd 1 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 9.24 8.865 0.6 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 Ki 9.24 9.24 0.6 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 8.8 8.8 1.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 8.8 8.7467 1.6 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 8.8 8.8 1.6 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.8 8.8 1.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 IC50 8.74 8.74 1.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.74 8.338 1.8 5
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.72 8.72 1.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 8.72 8.72 1.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.68 8.68 2.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 8.68 8.68 2.1 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL4739696
 IC50 8.68 8.68 2.1 1
Unchecked
CHEMBL612545
 IC50 8.13 8.01 7.4 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.1 8.0 7.9 3
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 7.89 7.89 13.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Ki 7.8 7.8 16.0 4
NCI-H460
CHEMBL396
 IC50 6.7 6.7 200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.54 6.41 290.0 2
U-87 MG
CHEMBL614247
 IC50 6.47 6.47 340.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 6.26 6.18 550.0 4
Casein kinase II subunit alpha'
CHEMBL4070
 Kd 5.81 5.81 1543.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.2 mL.min-1.kg-1 Rattus norvegicus
CL 25.9 mL.min-1.kg-1 Rattus norvegicus
CL 10.72 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 3.0 uL.min-1.(10^6cells)-1 Homo sapiens
F 56.0 % Rattus norvegicus
Fu 0.202 - Rattus norvegicus
T1/2 3.1 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 Ki = 0.57 nM 9.24 Inhibition of mouse PI3K alpha expressed in insect cells coexpressing p85 subuni... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 0.57 nM 9.24 Inhibition of mouse PI3Kalpha 23506825
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 0.57 nM 9.24 Inhibition of PI3Kalpha 24900269
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 1.6 nM 8.8 Binding affinity to PI3Kdelta (unknown origin) assessed as inhibition constant 38183777
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 1.6 nM 8.8 Binding affinity to PI3Kgamma (unknown origin) assessed as inhibition constant 38295689
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 1.6 nM 8.8 Inhibition of PI3Kdelta (unknown origin) expressed in baculovirus expression sys... 34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.6 nM 8.8 Inhibition of mouse PI3Kdelta expressed in insect cells assessed as fluorescence... 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.6 nM 8.8 Inhibition of human PI3Kdelta incubated for 30 mins by ATP competition based flu... 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 1.8 nM 8.74 Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression sys... 34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 1.8 nM 8.74 Binding affinity to PI3Kalpha (unknown origin) assessed as inhibition constant 38183777
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1.8 nM 8.74 Inhibition of human PI3Kalpha incubated for 30 mins by ATP competition based flu... 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1.8 nM 8.74 Inhibition of mouse PI3Kalpha expressed in insect cells assessed as fluorescence... 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 1.8 nM 8.74 Binding affinity to PI3Kalpha (unknown origin) assessed as inhibition constant 38295689
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 1.9 nM 8.72 Binding affinity to PI3Kgamma (unknown origin) assessed as inhibition constant 38183777
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 1.9 nM 8.72 Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus expression sys... 34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1.9 nM 8.72 Inhibition of human PI3Kgamma incubated for 30 mins by ATP competition based flu... 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1.9 nM 8.72 Inhibition of mouse PI3Kgamma expressed in insect cells assessed as fluorescence... 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 2.1 nM 8.68 Binding affinity to PI3Kbeta (unknown origin) assessed as inhibition constant 38295689
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2.1 nM 8.68 Inhibition of mouse PI3Kbeta expressed in insect cells assessed as fluorescence ... 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 2.1 nM 8.68 Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression syst... 34894440

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303304 Fibroblast 9
- 10.6019/CHEMBL4495565 SARS-CoV-2 8
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.1039/C0MD00072H Rattus norvegicus 6
- 10.6019/CHEMBL5303304 U2OS 5
29191878 10.1126/science.aan4368 Unchecked 4
- 10.6019/CHEMBL4495565 ADMET 4
- 10.6019/CHEMBL4495565 Vero C1008 4
- 10.1039/C0MD00072H Unchecked 2
25139570 10.1016/j.bmcl.2014.07.073 ADMET 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL3301361 No relevant target 2
36503229 10.1021/acs.jmedchem.2c01070 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
36503229 10.1021/acs.jmedchem.2c01070 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
36503229 10.1021/acs.jmedchem.2c01070 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
23506825 10.1016/j.bmcl.2013.02.020 Plasma 2
36503229 10.1021/acs.jmedchem.2c01070 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2

Data from ChEMBL 36 via Core Engine