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Compound Detail

CHEMBL44545

MERIDIANIN B
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Nc1nccc(-c2c[nH]c3cc(Br)cc(O)c23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL44545
Name MERIDIANIN B
Phase Preclinical
Structure Type MOL
InChI Key PYQFQGXOARMGAQ-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

305.1
MW (Da)
2.68
ALogP
4
HBA
3
HBD
87.8
PSA (Ų)
0.64
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 C12H9BrN4O
MW 305.13
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 0.26

Activity Summary

IC50 12 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 6.68 6.68 210.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.3 6.3 500.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.0 6.0 1000.0 1
Casein kinase I
CHEMBL2111458
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 5.82 5.82 1500.0 1
HEp-2
CHEMBL614735
 IC50 5.77 5.77 1700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.94 4.94 11400.0 1
U-937
CHEMBL612794
 IC50 4.94 4.94 11600.0 1
LMM3 cell line
CHEMBL614095
 IC50 4.94 4.845 11400.0 2
PTP
CHEMBL614851
 IC50 4.43 4.43 37200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cAMP-dependent protein kinase (PKA) IC50 = 210.0 nM 6.68 Inhibition of PKA (protein kinase A) 15026054
Glycogen synthase kinase-3 beta IC50 = 500.0 nM 6.3 Inhibition of glycogen synthase kinase-3 beta 15026054
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 1000.0 nM 6.0 Inhibition of human Cyclin-dependent kinase 5-p35nck5a 15026054
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of PKG (protein kinase G) 15026054
Casein kinase I IC50 = 1000.0 nM 6.0 Inhibition of Casein kinase I (CK1) 15026054
Cyclin-dependent kinase 1/cyclin B IC50 = 1500.0 nM 5.82 Inhibition of cyclin-dependent kinase 1-cyclin B 15026054
HEp-2 IC50 = 1700.0 nM 5.77 Inhibition of Hep-2 human larynx carcinoma cell proliferation 15026054
U-937 IC50 = 11600.0 nM 4.94 Inhibition of U937 cell proliferation 15026054
NON-PROTEIN TARGET IC50 = 11400.0 nM 4.94 Cytotoxicity against mouse LMM3 cells 9748381
LMM3 cell line IC50 = 11400.0 nM 4.94 Cytotoxicity against mouse LMM3 cells 28412530
LMM3 cell line IC50 = 17700.0 nM 4.75 Inhibition of LMM3 cell proliferation (derived from the BALB/c transplantable ma... 15026054
PTP IC50 = 37200.0 nM 4.43 Inhibition of PTP foreskin fibroblast cell proliferation 15026054

Literature References

PubMed DOI Target Context # Activities
15026054 10.1016/j.bmcl.2004.01.050 Cyclin-dependent kinase 1/cyclin B 1
15026054 10.1016/j.bmcl.2004.01.050 Cyclin-dependent kinase 5/CDK5 activator 1 1
15026054 10.1016/j.bmcl.2004.01.050 cAMP-dependent protein kinase (PKA) 1
15026054 10.1016/j.bmcl.2004.01.050 Unchecked 1
15026054 10.1016/j.bmcl.2004.01.050 Glycogen synthase kinase-3 beta 1
15026054 10.1016/j.bmcl.2004.01.050 Casein kinase I 1
15026054 10.1016/j.bmcl.2004.01.050 PTP 1
15026054 10.1016/j.bmcl.2004.01.050 HEp-2 1
15026054 10.1016/j.bmcl.2004.01.050 HT-29 1
15026054 10.1016/j.bmcl.2004.01.050 RD 1
15026054 10.1016/j.bmcl.2004.01.050 U-937 1
15026054 10.1016/j.bmcl.2004.01.050 LMM3 cell line 1
9748381 10.1021/np970493u NON-PROTEIN TARGET 1
28412530 10.1016/j.ejmech.2017.04.003 LMM3 cell line 1

Data from ChEMBL 36 via Core Engine