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Compound Detail

CHEMBL1934304

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CCCC(CCC)C(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1934304
Phase Preclinical
Structure Type MOL
InChI Key OBCVETCQKAEILS-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
4.90
ALogP
8
HBA
0
HBD
81.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N5O3
MW 473.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.31

Activity Summary

IC50 5 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.22 7.22 60.7 1
ECV-304
CHEMBL614035
 IC50 5.6 5.6 2500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.25 5.25 5600.0 1
MCF7
CHEMBL387
 IC50 5.14 5.14 7300.0 1
HT-29
CHEMBL384
 IC50 4.43 4.43 37500.0 1

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 IC50 = 60.7 nM 7.22 Inhibition of PI3Kalpha by luminescent kinase assay 22130133
ECV-304 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human ECV304 cells 22130133
NON-PROTEIN TARGET IC50 = 5600.0 nM 5.25 Antiproliferative activity against human Bel7404 cells 22130133
MCF7 IC50 = 7300.0 nM 5.14 Antiproliferative activity against human MCF7 cells 22130133
HT-29 IC50 = 37500.0 nM 4.43 Antiproliferative activity against human HT-29 cells 22130133

Literature References

PubMed DOI Target Context # Activities
22130133 10.1016/j.bmcl.2011.11.003 Molecular identity unknown 4
22130133 10.1016/j.bmcl.2011.11.003 Unchecked 2
22130133 10.1016/j.bmcl.2011.11.003 Ephrin type-A receptor 2 1
22130133 10.1016/j.bmcl.2011.11.003 MCF7 1
22130133 10.1016/j.bmcl.2011.11.003 NON-PROTEIN TARGET 1
22130133 10.1016/j.bmcl.2011.11.003 ECV-304 1
22130133 10.1016/j.bmcl.2011.11.003 Fibroblast growth factor receptor 1 1
22130133 10.1016/j.bmcl.2011.11.003 Insulin-like growth factor 1 receptor 1
22130133 10.1016/j.bmcl.2011.11.003 Macrophage-stimulating protein receptor 1
22130133 10.1016/j.bmcl.2011.11.003 Hepatocyte growth factor receptor 1
22130133 10.1016/j.bmcl.2011.11.003 Ephrin type-B receptor 2 1
22130133 10.1016/j.bmcl.2011.11.003 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
22130133 10.1016/j.bmcl.2011.11.003 Proto-oncogene tyrosine-protein kinase Src 1
22130133 10.1016/j.bmcl.2011.11.003 Receptor tyrosine-protein kinase erbB-2 1
22130133 10.1016/j.bmcl.2011.11.003 Epidermal growth factor receptor 1
22130133 10.1016/j.bmcl.2011.11.003 Proto-oncogene tyrosine-protein kinase receptor Ret 1
22130133 10.1016/j.bmcl.2011.11.003 Platelet-derived growth factor receptor beta 1
22130133 10.1016/j.bmcl.2011.11.003 Platelet-derived growth factor receptor alpha 1
22130133 10.1016/j.bmcl.2011.11.003 Mast/stem cell growth factor receptor Kit 1
22130133 10.1016/j.bmcl.2011.11.003 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine