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Compound Detail

CHEMBL1257707

CNICIN
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C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257707
Name CNICIN
Phase Preclinical
Structure Type MOL
InChI Key ZTDFZLVUIVPZDU-ZWSPDTATSA-N
14
Targets
18
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
0.95
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H26O7
MW 378.42
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 3.25

Activity Summary

IC50 18 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.45 5.45 3520.0 1
Platelet
CHEMBL4296519
 IC50 5.45 5.45 3520.0 1
P388
CHEMBL389
 IC50 5.18 5.18 6600.0 1
UDP-N-acetylglucosamine 1-carboxyvinyltransferase
CHEMBL1075208
 IC50 4.99 4.99 10300.0 1
Unchecked
CHEMBL612545
 IC50 4.99 4.82 10300.0 3
HT-29
CHEMBL384
 IC50 4.88 4.88 13200.0 1
A549
CHEMBL392
 IC50 4.88 4.88 13200.0 1
UDP-N-acetylglucosamine 1-carboxyvinyltransferase
CHEMBL1984
 IC50 4.78 4.78 16700.0 2
Transcriptional activator Myb
CHEMBL2380186
 IC50 4.75 4.75 17906.1 2
A-431
CHEMBL614069
 IC50 4.57 4.57 27000.0 1
Calu-6
CHEMBL614535
 IC50 4.36 4.36 44000.0 1
HaCaT
CHEMBL614392
 IC50 4.1 4.1 80000.0 1
ADMET
CHEMBL612558
 IC50 4.09 4.09 82000.0 1
CAPAN-1
CHEMBL614536
 IC50 4.03 4.03 93000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 7.0 hr -
t1/2 - - -
t1/2 - - -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3520.0 nM 5.45 Antimigraine activity in bovine citreated platelet assessed as inhibition of [14... 1431933
Platelet IC50 = 3520.0 nM 5.45 Inhibition of serotonin release in bovine platelets 18271521
P388 IC50 = 6600.0 nM 5.18 Cytotoxicity against mouse P388 cells 9358646
UDP-N-acetylglucosamine 1-carboxyvinyltransferase IC50 = 10300.0 nM 4.99 Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG 16945528
Unchecked IC50 = 10300.0 nM 4.99 Inhibition of Pseudomonas aeruginosa MurA expressed in Escherichia coli BL21(lam... 23266177
A549 IC50 = 13200.0 nM 4.88 Cytotoxicity against human A549 cells 9358646
HT-29 IC50 = 13200.0 nM 4.88 Cytotoxicity against human HT29 cells 9358646
UDP-N-acetylglucosamine 1-carboxyvinyltransferase IC50 = 16700.0 nM 4.78 Inhibition of Escherichia coli MurA expressed in Escherichia coli BL21(lambdaDE3... 23266177
Unchecked IC50 = 16700.0 nM 4.78 Inhibition of Escherichia coli MurA at 25 uM 20729083
UDP-N-acetylglucosamine 1-carboxyvinyltransferase IC50 = 16700.0 nM 4.78 Inhibition of Escherichia coli K12 Mur A in presence of UNAG 16945528
Transcriptional activator Myb IC50 = 17906.06 nM 4.75 Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... 23501116
Transcriptional activator Myb IC50 = 17920.0 nM 4.75 Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... 23501116
Unchecked IC50 = 20400.0 nM 4.69 Inhibition of Staphylococcus aureus MurA2 expressed in Escherichia coli BL21(lam... 23266177
A-431 IC50 = 27000.0 nM 4.57 Cytotoxicity against human A431 cells after 72 hrs by crystal violet staining me... 23266177
Calu-6 IC50 = 44000.0 nM 4.36 Cytotoxicity against human Calu6 cells after 72 hrs by crystal violet staining m... 23266177
HaCaT IC50 = 80000.0 nM 4.1 Cytotoxicity against human HaCaT cells after 72 hrs by crystal violet staining m... 23266177
ADMET IC50 = 82000.0 nM 4.09 Cytotoxicity against human Flow 2002 cells after 72 hrs by crystal violet staini... 23266177
CAPAN-1 IC50 = 93000.0 nM 4.03 Cytotoxicity against human Capan1 cells after 72 hrs by crystal violet staining ... 23266177

Literature References

PubMed DOI Target Context # Activities
20729083 10.1016/j.bmcl.2010.07.139 Escherichia coli 8
23266177 10.1016/j.bmc.2012.11.018 No relevant target 4
23266177 10.1016/j.bmc.2012.11.018 Unchecked 4
16945528 10.1016/j.bmcl.2006.08.021 UDP-N-acetylglucosamine 1-carboxyvinyltransferase 4
20729083 10.1016/j.bmcl.2010.07.139 Unchecked 3
23266177 10.1016/j.bmc.2012.11.018 ADMET 2
23266177 10.1016/j.bmc.2012.11.018 UDP-N-acetylglucosamine 1-carboxyvinyltransferase 2
23266177 10.1016/j.bmc.2012.11.018 Staphylococcus aureus 2
23501116 10.1016/j.ejmech.2013.02.018 Transcriptional activator Myb 2
16180824 10.1021/np058042u MCF7 2
16180824 10.1021/np058042u OVCAR-3 2
16180824 10.1021/np058042u SF-268 1
9358646 10.1021/np970040p HT-29 1
16180824 10.1021/np058042u NCI-H460 1
16180824 10.1021/np058042u Escherichia coli 1
16180824 10.1021/np058042u Proteus mirabilis 1
16180824 10.1021/np058042u Micrococcus luteus 1
16180824 10.1021/np058042u Bacillus cereus 1
23501116 10.1016/j.ejmech.2013.02.018 ADMET 1
18271521 10.1021/jm701318x Platelet 1

Data from ChEMBL 36 via Core Engine