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

CHEMBL437612

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
Cc1cc(C=C2C(=O)C=CC2=O)cc(C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437612
Phase Preclinical
Structure Type MOL
InChI Key YHWRISYBKMXSGJ-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
2.10
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H12O3
MW 228.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.33

Activity Summary

IC50 9 meas. best 6.36
EC50 2 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Eukaryotic elongation factor 2 kinase
CHEMBL5026
 IC50 6.36 6.36 440.0 3
HepG2
CHEMBL395
 EC50 5.68 5.68 2070.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.36 5.36 4400.0 1
BT-549
CHEMBL614072
 IC50 4.56 4.56 27500.0 1
Unchecked
CHEMBL612545
 IC50 4.36 4.36 44000.0 2
HCC1937
CHEMBL1075458
 IC50 4.29 4.29 51100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Eukaryotic elongation factor 2 kinase IC50 = 440.0 nM 6.36 Inhibition of eEF2 kinase 18077363
Eukaryotic elongation factor 2 kinase IC50 = 440.0 nM 6.36 Inhibition of eEF2K in human A431 cells using eEF2 as substrate preincubated for... 29202403
Eukaryotic elongation factor 2 kinase IC50 = 440.0 nM 6.36 Inhibition of eEF2K (unknown origin) 35483594
HepG2 EC50 = 2070.0 nM 5.68 Antitumor activity against human HepG2 cells 18077363
Proto-oncogene tyrosine-protein kinase Src IC50 = 4400.0 nM 5.36 Inhibition of Src 18077363
BT-549 IC50 = 27500.0 nM 4.56 Anticancer activity against human BT-549 cells assessed as cell growth inhibitio... 33650861
Unchecked IC50 = 44000.0 nM 4.36 Inhibition of PKA 18077363
Unchecked IC50 = 44000.0 nM 4.36 Inhibition of PKC 18077363
HCC1937 IC50 = 51100.0 nM 4.29 Anticancer activity against human HCC1937 cells assessed as cell growth inhibiti... 33650861

Literature References

PubMed DOI Target Context # Activities
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
18077363 10.1073/pnas.0708800104 Unchecked 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit beta 1
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase Chk2 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase-like 1 1
33650861 10.1021/acs.jmedchem.0c01180 BT-549 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase 2 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase kinase 2 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type IV 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit gamma 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit delta 1
18077363 10.1073/pnas.0708800104 Eukaryotic elongation factor 2 kinase 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1G 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1D 1
18077363 10.1073/pnas.0708800104 5'-AMP-activated protein kinase catalytic subunit alpha-2 1
18077363 10.1073/pnas.0708800104 HCT-116 1
18077363 10.1073/pnas.0708800104 HepG2 1
18077363 10.1073/pnas.0708800104 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine