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Compound Detail

CHEMBL3799221

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CCOC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799221
Phase Preclinical
Structure Type MOL
InChI Key PABMYTICQCKZAG-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.35
ALogP
8
HBA
2
HBD
116.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N7O2
MW 367.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.74

Activity Summary

IC50 12 meas. best 6.48
EC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.48 6.48 328.0 2
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 6.25 6.25 566.0 2
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 6.22 6.22 598.0 2
MCF7
CHEMBL387
 EC50 6.1 6.1 800.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.92 5.92 1207.0 2
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 5.91 5.91 1226.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.61 5.61 2450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 328.0 nM 6.48 Inhibition of human mTOR using (poly [Glu, Tyr] 4:1) as substrate assessed as in... -
Serine/threonine-protein kinase mTOR IC50 = 328.0 nM 6.48 Inhibition of human mTOR using poly[Glu,Tyr]4:1 as substrate in presence of [gam... 27115835
Tyrosine-protein kinase Yes IC50 = 566.0 nM 6.25 Inhibition of human YES using (poly [Glu, Tyr] 4:1) as substrate assessed as inc... -
Tyrosine-protein kinase Yes IC50 = 566.0 nM 6.25 Inhibition of human YES using poly[Glu,Tyr]4:1 as substrate in presence of [gamm... 27115835
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 598.0 nM 6.22 Inhibition of human RET using (poly [Glu, Tyr] 4:1) as substrate assessed as inc... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 598.0 nM 6.22 Inhibition of human RET using poly[Glu,Tyr]4:1 as substrate in presence of [gamm... 27115835
MCF7 EC50 = 800.0 nM 6.1 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 27115835
Tyrosine-protein kinase ABL1 IC50 = 1210.0 nM 5.92 Inhibition of human ABL using (poly [Glu, Tyr] 4:1) as substrate assessed as inc... -
Tyrosine-protein kinase ABL1 IC50 = 1207.0 nM 5.92 Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33... 27115835
Tyrosine-protein kinase Fyn IC50 = 1230.0 nM 5.91 Inhibition of human FYN using (poly [Glu, Tyr] 4:1) as substrate assessed as inc... -
Tyrosine-protein kinase Fyn IC50 = 1226.0 nM 5.91 Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamm... 27115835
Proto-oncogene tyrosine-protein kinase Src IC50 = 2450.0 nM 5.61 Inhibition of human SRC using (poly [Glu, Tyr] 4:1) as substrate assessed as inc... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 2453.0 nM 5.61 Inhibition of C-terminal His-tagged full length human SRC expressed in insect ce... 27115835

Literature References

PubMed DOI Target Context # Activities
27115835 10.1021/acs.jmedchem.6b00065 MCF7 2
- 10.1039/C5MD00493D Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
27115835 10.1021/acs.jmedchem.6b00065 Unchecked 1
27115835 10.1021/acs.jmedchem.6b00065 Platelet-derived growth factor receptor alpha 1
27115835 10.1021/acs.jmedchem.6b00065 Serine/threonine-protein kinase mTOR 1
27115835 10.1021/acs.jmedchem.6b00065 Mast/stem cell growth factor receptor Kit 1
27115835 10.1021/acs.jmedchem.6b00065 Tyrosine-protein kinase Fyn 1
27115835 10.1021/acs.jmedchem.6b00065 Tyrosine-protein kinase ABL1 1
- 10.1039/C5MD00493D MCF7 1
- 10.1039/C5MD00493D Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
- 10.1039/C5MD00493D Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
- 10.1039/C5MD00493D Tyrosine-protein kinase ABL1 1
- 10.1039/C5MD00493D Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
- 10.1039/C5MD00493D Tyrosine-protein kinase Yes 1
- 10.1039/C5MD00493D Proto-oncogene tyrosine-protein kinase Src 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 Serine/threonine-protein kinase mTOR 1
- 10.1039/C5MD00493D Mast/stem cell growth factor receptor Kit 1
- 10.1039/C5MD00493D Tyrosine-protein kinase Fyn 1

Data from ChEMBL 36 via Core Engine