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Compound Detail

CHEMBL328116

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O=C1O/C(=C\Cn2cc(Br)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328116
Phase Preclinical
Structure Type MOL
InChI Key NHBNAIMIHMUURS-ODLFYWEKSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

511.3
MW (Da)
3.39
ALogP
7
HBA
1
HBD
99.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19BrN2O6
MW 511.33
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.04

Activity Summary

IC50 14 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 6.0 5.6775 1000.0 4
CCRF-CEM
CHEMBL382
 IC50 5.46 5.46 3500.0 1
MOLT-4
CHEMBL614177
 IC50 5.41 5.41 3900.0 1
L1210
CHEMBL386
 IC50 5.12 5.12 7500.0 1
ADMET
CHEMBL612558
 IC50 5.12 5.12 7500.0 1
FM3A
CHEMBL614297
 IC50 4.77 4.77 17100.0 1
HeLa
CHEMBL399
 IC50 4.52 4.52 30000.0 2
MCF7
CHEMBL387
 IC50 4.4 4.4 40000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.1 4.1 80000.0 1
HEp-2
CHEMBL614735
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 1000.0 nM 6.0 The compound was tested for antiviral activity by measuring the concentration re... 10411487
HEL IC50 = 1300.0 nM 5.89 The compound was tested for antiviral activity by measuring the concentration re... 10411487
HEL IC50 = 3000.0 nM 5.52 The compound was tested for cytotoxic concentration required to reduce human emb... 10411487
CCRF-CEM IC50 = 3500.0 nM 5.46 The compound was tested for growth inhibitory activity against CEM/0 tumor cell ... 10411487
MOLT-4 IC50 = 3900.0 nM 5.41 The compound was tested for growth inhibitory activity against Molt4/C8 tumor ce... 10411487
HEL IC50 = 5000.0 nM 5.3 Minimum cytotoxic concentration that causes a microscopically detectable alterat... 10411487
L1210 IC50 = 7500.0 nM 5.12 The compound was tested for growth inhibitory activity against L1210/0 tumor cel... 10411487
ADMET IC50 = 7500.0 nM 5.12 Cytotoxicity against mouse L1210/0 cells after 48 hrs 17341060
FM3A IC50 = 17100.0 nM 4.77 The compound was tested for growth inhibitory activity against FM3A/0 tumor cell... 10411487
HeLa IC50 = 30000.0 nM 4.52 The compound was tested for growth inhibitory activity against HeLa tumor cell l... 10411487
HeLa IC50 = 30000.0 nM 4.52 The compound was tested for growth inhibitory activity against normal fibroblast... 10411487
MCF7 IC50 = 40000.0 nM 4.4 The compound was tested for growth inhibitory activity against MCF-7 tumor cell ... 10411487
MIA PaCa-2 IC50 = 80000.0 nM 4.1 The compound was tested for growth inhibitory activity against MiaPaCa2 tumor ce... 10411487
HEp-2 IC50 = 90000.0 nM 4.05 The compound was tested for growth inhibitory activity against Hep2 tumor cell l... 10411487

Literature References

PubMed DOI Target Context # Activities
10411487 10.1021/jm991017z HEL 8
10411487 10.1021/jm991017z HeLa 2
10411487 10.1021/jm991017z L1210 1
10411487 10.1021/jm991017z FM3A 1
10411487 10.1021/jm991017z MOLT-4 1
10411487 10.1021/jm991017z CCRF-CEM 1
10411487 10.1021/jm991017z MIA PaCa-2 1
10411487 10.1021/jm991017z MCF7 1
10411487 10.1021/jm991017z HEp-2 1
17341060 10.1021/jm061445m ADMET 1

Data from ChEMBL 36 via Core Engine