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Compound Detail

CHEMBL278779

KOKUSAGININE
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COc1cc2nc3occc3c(OC)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278779
Name KOKUSAGININE
Phase Preclinical
Structure Type MOL
InChI Key JBRXRVFXQIKPEA-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

259.3
MW (Da)
3.01
ALogP
5
HBA
0
HBD
53.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H13NO4
MW 259.26
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.70

Activity Summary

IC50 10 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2095182
 IC50 6.09 6.09 820.0 1
Unchecked
CHEMBL612545
 IC50 5.5 5.245 3160.0 2
NCI/ADR-RES
CHEMBL613829
 IC50 5.33 5.33 4620.0 1
MCF7
CHEMBL387
 IC50 5.14 5.14 7230.0 1
MDA-MB-231
CHEMBL400
 IC50 5.04 5.04 9010.0 1
Potassium voltage-gated channel subfamily A member 3
CHEMBL4818
 IC50 4.31 4.31 49000.0 1
Neutrophil
CHEMBL613710
 IC50 4.21 4.21 61800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.13 4.13 74900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 820.0 nM 6.09 Inhibition of tubulin (unknown origin) polymerization preincubated for 15 mins f... 29903663
Unchecked IC50 = 3160.0 nM 5.5 Inhibition of GST-tagged recombinant RANKL/M-CSF-induced osteoclastogenesis in C... 33158578
NCI/ADR-RES IC50 = 4620.0 nM 5.33 Growth inhibition of human MCF7/ADR cells after 48 hrs by MTT assay 29903663
MCF7 IC50 = 7230.0 nM 5.14 Growth inhibition of human MCF7 cells after 48 hrs by MTT assay 29903663
MDA-MB-231 IC50 = 9010.0 nM 5.04 Growth inhibition of human MDA-MB-231 cells after 48 hrs by MTT assay 29903663
Unchecked IC50 = 10190.0 nM 4.99 Growth inhibition of human MDA-MB-231/ADR cells after 48 hrs by MTT assay 29903663
Potassium voltage-gated channel subfamily A member 3 IC50 = 49000.0 nM 4.31 Blockade of peak steady-state K+ currents of voltage-gated potassium channel sub... 11312924
Neutrophil IC50 = 61800.0 nM 4.21 Immunomodulatory activity in polymorphoneutrophils assessed as inhibition of lum... 18950230
NON-PROTEIN TARGET IC50 = 74900.0 nM 4.13 Immunomodulatory activity in whole blood assessed as inhibition of luminol-induc... 18950230

Literature References

PubMed DOI Target Context # Activities
29903663 10.1016/j.bmcl.2018.05.059 NCI/ADR-RES 7
11575945 10.1021/np010122k NON-PROTEIN TARGET 6
29903663 10.1016/j.bmcl.2018.05.059 Unchecked 5
29903663 10.1016/j.bmcl.2018.05.059 MCF7 5
11312924 10.1021/jm001007u Potassium voltage-gated channel subfamily A member 3 3
11312924 10.1021/jm001007u N1E-115 3
29903663 10.1016/j.bmcl.2018.05.059 Tubulin 3
18950230 10.1021/np800276f Neutrophil 3
12568545 10.1021/jf0259361 Phomopsis obscurans 2
33158578 10.1016/j.ejmech.2020.112982 Unchecked 1
29903663 10.1016/j.bmcl.2018.05.059 MDA-MB-231 1
12568545 10.1021/jf0259361 Colletotrichum gloeosporioides 1
12568545 10.1021/jf0259361 Colletotrichum fragariae 1
12568545 10.1021/jf0259361 Diaporthe ampelina 1
18950230 10.1021/np800276f NON-PROTEIN TARGET 1
12713408 10.1021/np020578h A2780 1
- 10.1021/np50087a020 Artemia salina 1

Data from ChEMBL 36 via Core Engine