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Compound Detail

CHEMBL576349

IC261
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COc1cc(OC)c(C=C2C(=O)Nc3ccccc32)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL576349
Name IC261
Phase Preclinical
Structure Type MOL
InChI Key JBJYTZXCZDNOJW-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
3.21
ALogP
4
HBA
1
HBD
56.8
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO4
MW 311.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.08

Activity Summary

IC50 11 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform alpha
CHEMBL2793
 IC50 6.0 5.955 1000.0 2
Casein kinase I isoform delta
CHEMBL2828
 IC50 6.0 5.795 1000.0 4
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.0 4.925 10000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of CK1 18799313
Casein kinase I isoform delta IC50 = 1000.0 nM 6.0 Inhibition of human CK1delta 19591487
Casein kinase I isoform alpha IC50 = 1000.0 nM 6.0 Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintill... 22944772
Casein kinase I isoform delta IC50 = 1000.0 nM 6.0 Inhibition of human recombinant CK-1delta using casein as substrate after 60 min... 24592867
Casein kinase I isoform alpha IC50 = 1240.0 nM 5.91 Inhibition of CK1alpha 18799313
Casein kinase I isoform delta IC50 = 2570.0 nM 5.59 Inhibition of CK1delta 18799313
Casein kinase I isoform delta IC50 = 2570.0 nM 5.59 Inhibition of human CK1delta expressed in simian genome expressing mouse 3T3 cel... 20350806
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910

Literature References

PubMed DOI Target Context # Activities
20350806 10.1016/j.bmcl.2010.02.110 Gamma-secretase 9
20350806 10.1016/j.bmcl.2010.02.110 Unchecked 6
19591487 10.1021/jm9005127 Molecular identity unknown 4
19734910 10.1038/nchembio.215 Plasmodium falciparum 4
20350806 10.1016/j.bmcl.2010.02.110 Casein kinase I isoform delta 3
24007918 10.1016/j.bmcl.2013.08.046 Unchecked 3
24592867 10.1021/jm500065f Casein kinase I isoform delta 2
17850214 10.1042/bj20070797 Unchecked 2
17850214 10.1042/bj20070797 3-phosphoinositide-dependent protein kinase 1 1
17850214 10.1042/bj20070797 Serine/threonine-protein kinase pim-1 1
17850214 10.1042/bj20070797 RAC-beta serine/threonine-protein kinase 1
17850214 10.1042/bj20070797 Serine/threonine-protein kinase pim-3 1
17850214 10.1042/bj20070797 Serine/threonine-protein kinase pim-2 1
17850214 10.1042/bj20070797 Serine/threonine-protein kinase PAK 4 1
17850214 10.1042/bj20070797 Serine/threonine-protein kinase PAK 5 1
17850214 10.1042/bj20070797 Mitogen-activated protein kinase 12 1
17850214 10.1042/bj20070797 Ribosomal protein S6 kinase alpha-1 1
17850214 10.1042/bj20070797 Rho-associated protein kinase 2 1
18799313 10.1016/j.bmcl.2008.08.072 Casein kinase I isoform alpha 1
18799313 10.1016/j.bmcl.2008.08.072 Casein kinase I isoform gamma-1 1

Data from ChEMBL 36 via Core Engine