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

CHEMBL456309

ARTEPILLIN
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
CC(C)=CCc1cc(/C=C/C(=O)O)cc(CC=C(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456309
Name ARTEPILLIN
Phase Preclinical
Structure Type MOL
InChI Key KABCFARPAMSXCC-JXMROGBWSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
4.51
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H24O3
MW 300.40
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.28

Activity Summary

IC50 12 meas. best 6.0
Ki 2 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 Ki 6.17 6.17 680.0 2
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 6.0 6.0 1000.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 5.51 5.51 3100.0 1
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 4.64 4.64 23000.0 1
A549
CHEMBL392
 IC50 4.6 4.6 25000.0 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
 IC50 4.6 4.6 25000.0 1
Aldo-keto reductase family 1 member B10
CHEMBL5983
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 Ki = 680.0 nM 6.17 Competitive inhibition of human recombinant AKR1C3 expressed in Escherichia coli... 22506594
Aldo-keto reductase family 1 member C3 Ki = 680.0 nM 6.17 Noncompetitive inhibition of human recombinant AKR1C3 expressed in Escherichia c... 22506594
Aldo-keto reductase family 1 member C3 IC50 = 1000.0 nM 6.0 Inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells... 22506594
72 kDa type IV collagenase IC50 = 3100.0 nM 5.51 Inhibition of MMP2 (unknown origin) 33279289
Aldo-keto reductase family 1 member B1 IC50 = 23000.0 nM 4.64 Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Esche... 22236472
Serine/threonine-protein kinase PAK 1 IC50 = 25000.0 nM 4.6 Inhibition of PAK1 (unknown origin) by cell culture based assay 28814374
A549 IC50 = 25000.0 nM 4.6 Growth inhibition of human A549 cells 28814374
Aldo-keto reductase family 1 member B10 IC50 = 53000.0 nM 4.28 Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Esch... 22236472

Literature References

PubMed DOI Target Context # Activities
22506594 10.1021/np201002x Aldo-keto reductase family 1 member C3 3
34454129 10.1016/j.bmc.2021.116372 Unchecked 2
34454129 10.1016/j.bmc.2021.116372 ADMET 2
22506594 10.1021/np201002x Aldo-keto reductase family 1 member C4 1
33279289 10.1016/j.ejmech.2020.113044 Matrix metalloproteinase-14 1
34454129 10.1016/j.bmc.2021.116372 MDA-MB-231 1
34454129 10.1016/j.bmc.2021.116372 MCF7 1
28814374 10.1016/j.ejmech.2017.07.043 A549 1
28814374 10.1016/j.ejmech.2017.07.043 Unchecked 1
28814374 10.1016/j.ejmech.2017.07.043 Serine/threonine-protein kinase PAK 1 1
22506594 10.1021/np201002x Aldo-keto reductase family 1 member C1 1
22506594 10.1021/np201002x Aldo-keto reductase family 1 member C2 1
9677271 10.1021/np980028c HT-1080 1
22506594 10.1021/np201002x MCF7 1
22236472 10.1016/j.ejmech.2011.12.034 Aldo-keto reductase family 1 member B10 1
22236472 10.1016/j.ejmech.2011.12.034 Aldo-keto reductase family 1 member B1 1
21865046 10.1016/j.bmc.2011.07.060 NON-PROTEIN TARGET 1
21865046 10.1016/j.bmc.2011.07.060 Unchecked 1
21865046 10.1016/j.bmc.2011.07.060 HCT-116 1
19942440 10.1016/j.bmc.2009.11.007 HeLa 1

Data from ChEMBL 36 via Core Engine