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Compound Detail

CHEMBL3134612

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COc1cc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3134612
Phase Preclinical
Structure Type MOL
InChI Key YMFWMHNWDMYUDT-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

371.8
MW (Da)
4.57
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18ClN3O3
MW 371.82
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.04

Activity Summary

IC50 11 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.19 7.19 65.0 1
HepG2
CHEMBL395
 IC50 7.05 7.05 90.0 1
HeLa
CHEMBL399
 IC50 6.54 6.54 290.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.47 6.47 341.0 1
A549
CHEMBL392
 IC50 6.44 6.44 360.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.43 6.43 373.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.67 5.67 2145.0 1
MCF7
CHEMBL387
 IC50 5.5 5.5 3150.0 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 4.99 4.99 10143.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 4.73 4.73 18782.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 4.67 4.67 21513.0 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 gamma isoform IC50 = 65.0 nM 7.19 Inhibition of human PI3Kgamma -
HepG2 IC50 = 90.0 nM 7.05 Anticancer activity against human HepG2 cells by MTT assay -
HeLa IC50 = 290.0 nM 6.54 Anticancer activity against human HeLa cells by MTT assay -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 341.0 nM 6.47 Inhibition of human PI3Kalpha -
A549 IC50 = 360.0 nM 6.44 Anticancer activity against human A549 cells by MTT assay -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 373.0 nM 6.43 Inhibition of human PI3Kbeta -
Epidermal growth factor receptor IC50 = 2145.0 nM 5.67 Inhibition of EGFR (unknown origin) -
MCF7 IC50 = 3150.0 nM 5.5 Anticancer activity against human MCF7 cells by MTT assay -
Protein-tyrosine kinase 2-beta IC50 = 10143.0 nM 4.99 Inhibition of PTK2 (unknown origin) -
Cyclin-dependent kinase 2 IC50 = 18782.0 nM 4.73 Inhibition of CDK2 (unknown origin) -
Tyrosine-protein kinase JAK2 IC50 = 21513.0 nM 4.67 Inhibition of JAK2 (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C3MD00301A A549 14
- 10.1039/C3MD00301A Unchecked 4
- 10.1039/C3MD00301A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
- 10.1039/C3MD00301A Tyrosine-protein kinase JAK2 1
- 10.1039/C3MD00301A Protein-tyrosine kinase 2-beta 1
- 10.1039/C3MD00301A Cyclin-dependent kinase 2 1
- 10.1039/C3MD00301A Epidermal growth factor receptor 1
- 10.1039/C3MD00301A MCF7 1
- 10.1039/C3MD00301A HeLa 1
- 10.1039/C3MD00301A HepG2 1
- 10.1039/C3MD00301A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
- 10.1039/C3MD00301A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine