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Compound Detail

CHEMBL1231469

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O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1231469
Phase Preclinical
Structure Type MOL
InChI Key IEQQJQHHJMQETK-YPKPFQOOSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

341.2
MW (Da)
3.42
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H9BrN2O2
MW 341.16
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.17

Activity Summary

IC50 7 meas. best 6.0
EC50 1 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.0 6.0 1000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.42 5.19 3800.0 4
LoVo
CHEMBL614721
 IC50 4.92 4.92 12000.0 1
HT-22
CHEMBL614316
 EC50 4.44 4.44 36000.0 1
MCF7
CHEMBL387
 IC50 4.43 4.43 37300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 1000.0 nM 6.0 Inhibition of GST-tagged recombinant human CDK2/cyclin E expressed in insect SF-... 26706352
NON-PROTEIN TARGET IC50 = 3800.0 nM 5.42 Antiproliferative activity against apoptosis resistant human OE21 cells after 72... 26883150
NON-PROTEIN TARGET IC50 = 3800.0 nM 5.42 Antiproliferative activity against apoptosis sensitive mouse B16F10 cells after ... 26883150
NON-PROTEIN TARGET IC50 = 8600.0 nM 5.07 Antiproliferative activity against apoptosis resistant human U373 cells after 72... 26883150
LoVo IC50 = 12000.0 nM 4.92 Antiproliferative activity against human LoVo cells after 72 hrs by MTT assay 26883150
NON-PROTEIN TARGET IC50 = 14100.0 nM 4.85 Antiproliferative activity against apoptosis sensitive human Hs683 cells after 7... 26883150
HT-22 EC50 = 36000.0 nM 4.44 Cytoprotective activity against tunicamycin-induced cell death in mouse HT22 cel... 29122482
MCF7 IC50 = 37300.0 nM 4.43 Antiproliferative activity against apoptosis sensitive human MCF7 cells after 72... 26883150

Literature References

PubMed DOI Target Context # Activities
29122482 10.1016/j.bmcl.2017.10.069 HT-22 7
26883150 10.1016/j.bmcl.2016.02.015 NON-PROTEIN TARGET 5
26706352 10.1016/j.ejmech.2015.11.047 Cyclin-dependent kinase 2/cyclin E1 1
26883150 10.1016/j.bmcl.2016.02.015 A549 1
26883150 10.1016/j.bmcl.2016.02.015 SK-MEL-28 1
26883150 10.1016/j.bmcl.2016.02.015 MCF7 1
26883150 10.1016/j.bmcl.2016.02.015 LoVo 1
28743492 10.1016/j.bmc.2017.07.009 HepG2 1

Data from ChEMBL 36 via Core Engine