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

CHEMBL3800481

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
CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3800481
Phase Preclinical
Structure Type MOL
InChI Key PSICWGWNIOOULV-UHFFFAOYSA-N
11
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
2.20
ALogP
10
HBA
2
HBD
140.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C18H21N7O3
MW 383.41
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 13 meas. best 7.82
EC50 5 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 8.1 8.1 8.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.82 7.82 15.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.43 7.43 37.0 1
MDA-MB-231
CHEMBL400
 EC50 7.14 7.14 72.0 1
T98
CHEMBL4630778
 EC50 7.0 7.0 100.0 1
U-87 MG
CHEMBL614247
 EC50 7.0 7.0 100.0 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.5 6.5 320.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.01 6.01 981.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.87 5.87 1340.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.74 5.74 1840.0 2
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 5.68 5.68 2110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 8.0 nM 8.1 Cytotoxicity against human MCF7 cells after 5 days by Presto blue reagent-based ... -
Serine/threonine-protein kinase mTOR IC50 = 15.0 nM 7.82 Inhibition of recombinant human mTOR by LanthaScreen Kinase assay -
Serine/threonine-protein kinase mTOR IC50 = 15.0 nM 7.82 Inhibition of human mTOR using (poly [Glu, Tyr] 4:1) as substrate assessed as in... -
Serine/threonine-protein kinase mTOR IC50 = 15.0 nM 7.82 Inhibition of mTOR (unknown origin) 31787462
Serine/threonine-protein kinase mTOR IC50 = 15.0 nM 7.82 Inhibition of mTOR (unknown origin) 32416459
NON-PROTEIN TARGET EC50 = 37.0 nM 7.43 Cytotoxicity against human PC3 cells after 5 days by Presto blue reagent-based s... -
MDA-MB-231 EC50 = 72.0 nM 7.14 Cytotoxicity against human MDA-MB-231 cells after 5 days by Presto blue reagent-... -
U-87 MG EC50 = 100.0 nM 7.0 Antiproliferative activity against human U87 cells assessed as reduction in cell... 31787462
T98 EC50 = 100.0 nM 7.0 Antiproliferative activity against human T98 cells assessed as reduction in cell... 31787462
DNA-dependent protein kinase catalytic subunit IC50 = 320.0 nM 6.5 Inhibition of human DNA-PK using (poly [Glu, Tyr] 4:1) as substrate assessed as ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 981.0 nM 6.01 Inhibition of PI3Kalpha (unknown origin) using (poly [Glu, Tyr] 4:1) as substrat... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 981.0 nM 6.01 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by HTRF assay -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 981.0 nM 6.01 Inhibition of PI3Kalpha (unknown origin) 31787462
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1340.0 nM 5.87 Inhibition of PI3Kgamma (unknown origin) using (poly [Glu, Tyr] 4:1) as substrat... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1340.0 nM 5.87 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate by HTRF assay -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1840.0 nM 5.74 Inhibition of PI3Kdelta (unknown origin) using (poly [Glu, Tyr] 4:1) as substrat... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1840.0 nM 5.74 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate by HTRF assay -
Epithelial discoidin domain-containing receptor 1 IC50 = 2110.0 nM 5.68 Inhibition of human DDR1 using (poly [Glu, Tyr] 4:1) as substrate assessed as in... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00493D Unchecked 16
- 10.1039/C5MD00493D mTORC1 4
31787462 10.1016/j.bmc.2019.115215 T98 4
31787462 10.1016/j.bmc.2019.115215 U-87 MG 3
- 10.1039/C5MD00493D Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 3
- 10.1039/C5MD00493D Serine/threonine-protein kinase mTOR 3
- 10.1039/C5MD00493D Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 3
- 10.1039/C5MD00493D Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
- 10.1039/C5MD00493D MDA-MB-231 2
- 10.1039/C5MD00493D MCF7 2
- 10.1039/C5MD00493D DNA-dependent protein kinase catalytic subunit 2
- 10.1039/C5MD00493D Epithelial discoidin domain-containing receptor 1 2
- 10.1039/C5MD00493D Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
31787462 10.1016/j.bmc.2019.115215 Unchecked 2
32416459 10.1016/j.ejmech.2020.112391 Serine/threonine-protein kinase mTOR 1
- 10.1039/C5MD00493D Proto-oncogene tyrosine-protein kinase receptor Ret 1
- 10.1039/C5MD00493D Platelet-derived growth factor receptor alpha 1
- 10.1039/C5MD00493D Mast/stem cell growth factor receptor Kit 1
- 10.1039/C5MD00493D Tyrosine-protein kinase Fyn 1
- 10.1039/C5MD00493D Tyrosine-protein kinase Blk 1

Data from ChEMBL 36 via Core Engine