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Compound Detail

CHEMBL1086983

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O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(Br)cc2/C1=N/O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1086983
Phase Preclinical
Structure Type MOL
InChI Key RAFWSIQGGUBJOQ-UJZLGWIISA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

401.2
MW (Da)
3.32
ALogP
6
HBA
3
HBD
116.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H9BrN4O4
MW 401.18
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.50

Activity Summary

IC50 11 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.3 7.3 50.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 7.26 7.26 55.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.8 6.575 160.0 2
Unchecked
CHEMBL612545
 IC50 6.8 6.8 160.0 1
K562
CHEMBL385
 IC50 6.11 6.11 770.0 1
MCF7
CHEMBL387
 IC50 6.02 6.02 950.0 1
KB
CHEMBL398
 IC50 5.94 5.94 1160.0 1
SNU-638
CHEMBL614935
 IC50 5.94 5.94 1140.0 1
HT-1080
CHEMBL614580
 IC50 5.84 5.84 1450.0 1
A549
CHEMBL392
 IC50 4.77 4.77 16900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 50.0 nM 7.3 Inhibition of GST-fused CDK5/p25 expressed in Escherichia coli assessed as [gamm... 19665384
Glycogen synthase kinase-3 IC50 = 55.0 nM 7.26 Inhibition of porcine brain GSK3alpha/beta assessed as [gamma-33P]ATP incorporat... 19665384
Unchecked IC50 = 160.0 nM 6.8 Inhibition of Marthasterias glacialis CDK1/cyclin-B assessed as [gamma-33P]ATP i... 19665384
NON-PROTEIN TARGET IC50 = 160.0 nM 6.8 Antiproliferative activity against human RS4:11 cells having FLT3-ITD mutation a... 20153646
NON-PROTEIN TARGET IC50 = 450.0 nM 6.35 Antiproliferative activity against human HT116 cells after 3 days by SRB assay 20361800
K562 IC50 = 770.0 nM 6.11 Antiproliferative activity against human K562 cells after 3 days by SRB assay 20361800
MCF7 IC50 = 950.0 nM 6.02 Antiproliferative activity against human MCF7 cells after 3 days by SRB assay 20361800
SNU-638 IC50 = 1140.0 nM 5.94 Antiproliferative activity against human SNU638 cells after 3 days by SRB assay 20361800
KB IC50 = 1160.0 nM 5.94 Antiproliferative activity against human KB cells after 3 days by SRB assay 20361800
HT-1080 IC50 = 1450.0 nM 5.84 Antiproliferative activity against human HT1080 cells after 3 days by SRB assay 20361800
A549 IC50 = 16900.0 nM 4.77 Antiproliferative activity against human A549 cells after 3 days by SRB assay 20361800

Literature References

PubMed DOI Target Context # Activities
20361800 10.1021/jm100080z No relevant target 4
19665384 10.1016/j.bmc.2009.07.051 Unchecked 2
19282173 10.1016/j.bmcl.2009.02.083 Molecular identity unknown 1
19665384 10.1016/j.bmc.2009.07.051 Cyclin-dependent kinase 5/CDK5 activator 1 1
19665384 10.1016/j.bmc.2009.07.051 Glycogen synthase kinase-3 1
19665384 10.1016/j.bmc.2009.07.051 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
20153646 10.1016/j.bmcl.2010.01.039 Receptor-type tyrosine-protein kinase FLT3 1
20153646 10.1016/j.bmcl.2010.01.039 NON-PROTEIN TARGET 1
20153646 10.1016/j.bmcl.2010.01.039 MV4-11 1
20361800 10.1021/jm100080z MCF7 1
20361800 10.1021/jm100080z A549 1
20361800 10.1021/jm100080z HT-1080 1
20361800 10.1021/jm100080z NON-PROTEIN TARGET 1
20361800 10.1021/jm100080z K562 1
20361800 10.1021/jm100080z SNU-638 1
20361800 10.1021/jm100080z KB 1

Data from ChEMBL 36 via Core Engine