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Compound Detail

CHEMBL1182777

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O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1182777
Phase Preclinical
Structure Type MOL
InChI Key MYKOWOGZBMOVBJ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
3.29
ALogP
4
HBA
1
HBD
71.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H10N2O3
MW 314.30
Aromatic Rings 5
Heavy Atoms 24
NP-Likeness -0.63

Activity Summary

IC50 8 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase kinase 1
CHEMBL5256
 IC50 6.92 6.92 120.0 1
Calcium/calmodulin-dependent protein kinase kinase 2
CHEMBL5284
 IC50 6.92 6.92 120.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium/calmodulin-dependent protein kinase kinase 2 IC50 = 120.0 nM 6.92 Inhibition of CaMKK2 (161 to 449 residues) (unknown origin) expressed in Escheri... 38009718
Calcium/calmodulin-dependent protein kinase kinase 1 IC50 = 120.0 nM 6.92 Inhibition of CaMKK1 (unknown origin) incubated for 20 mins in presence of kinas... 38009718
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of CAMKK in human RPMI-8226 cells assessed as reduction of cell growt... 26254279
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of CAMKK in bortezomib Resistant human RPMI-8226 cells assessed as re... 26254279
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of CAMKK in Melphalan Resistant human RPMI-8226 cells assessed as red... 26254279
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of CAMKK in human ANBL-6 cells assessed as reduction of cell growth i... 26254279
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of CAMKK in human bortezomib-resistant ANBL6 cells assessed as reduct... 26254279
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of CAMKK in human U-266 cells assessed as reduction of cell growth in... 26254279

Literature References

PubMed DOI Target Context # Activities
26254279 10.18632/oncotarget.4214 Unchecked 9
- 10.6019/CHEMBL5724696 U2OS 8
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Calcium/calmodulin-dependent protein kinase type 1D 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 4 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase Fyn 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Inhibitor of nuclear factor kappa-B kinase subunit alpha 2
23398362 10.1042/bj20121418 Mitogen-activated protein kinase 10 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase ABL2 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek6 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin E 2

Data from ChEMBL 36 via Core Engine