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

CHEMBL127277

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
O=C1NC(O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127277
Phase Preclinical
Structure Type MOL
InChI Key PLHXPQPLYRWYLK-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

327.3
MW (Da)
3.69
ALogP
2
HBA
4
HBD
80.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13N3O2
MW 327.34
Aromatic Rings 5
Heavy Atoms 25
NP-Likeness 0.80

Activity Summary

IC50 7 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.52 6.52 300.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 5.42 5.42 3830.0 1
HCT-116
CHEMBL394
 IC50 4.96 4.96 11000.0 1
Protein kinase C (PKC)
CHEMBL2093867
 IC50 4.66 4.66 22100.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 4.66 4.66 22100.0 1
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 4.47 4.47 34000.0 1
Unchecked
CHEMBL612545
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 300.0 nM 6.52 Antiproliferative activity against P388 Murine Leukemia cells 8893841
Cyclin-dependent kinase 4/cyclin D1 IC50 = 3830.0 nM 5.42 Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 by measuring the... 14552791
HCT-116 IC50 = 11000.0 nM 4.96 Cytotoxicity against human HCT116 cells incubated for 48 hrs by Celltiter-blue a... 31534661
Protein kinase C (PKC) IC50 = 22100.0 nM 4.66 Inhibition of protein kinase C -
Protein kinase C alpha type IC50 = 22100.0 nM 4.66 Inhibition of Protein Kinase C(PKC) 8893841
cAMP-dependent protein kinase (PKA) IC50 = 34000.0 nM 4.47 Inhibition of protein kinase A -
Unchecked IC50 = 34000.0 nM 4.47 Inhibition of Protein Kinase A (PKA). 8893841

Literature References

PubMed DOI Target Context # Activities
33100009 10.1021/acs.jmedchem.0c01271 Protein kinase C theta type 2
8893841 10.1021/jm9603779 Unchecked 1
36764122 10.1016/j.ejmech.2023.115181 Rho-associated protein kinase 2 1
31534661 10.1039/C9MD00177H HCT-116 1
8893841 10.1021/jm9603779 Bacillus cereus 1
8893841 10.1021/jm9603779 DNA topoisomerase 2-beta 1
8893841 10.1021/jm9603779 DNA topoisomerase 1 1
8893841 10.1021/jm9603779 P388 1
8893841 10.1021/jm9603779 B16 1
14552791 10.1016/s0960-894x(03)00791-1 Cyclin-dependent kinase 4/cyclin D1 1
8893841 10.1021/jm9603779 Protein kinase C alpha type 1
- 10.1016/S0960-894X(00)80167-5 cAMP-dependent protein kinase (PKA) 1
- 10.1016/S0960-894X(00)80167-5 Protein kinase C (PKC) 1
14552791 10.1016/s0960-894x(03)00791-1 Protein kinase C (PKC) 1
14552791 10.1016/s0960-894x(03)00791-1 cAMP-dependent protein kinase (PKA) 1
14552791 10.1016/s0960-894x(03)00791-1 CaM kinase II 1
14552791 10.1016/s0960-894x(03)00791-1 Cyclin-dependent kinase 2/cyclin E 1
14552791 10.1016/s0960-894x(03)00791-1 Cyclin-dependent kinase 1/cyclin B 1

Data from ChEMBL 36 via Core Engine