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Compound Detail

CHEMBL88616

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O=C1O/C(=C\Cn2cnc3c(Cl)ncnc32)C(OCc2ccccc2)=C1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88616
Phase Preclinical
Structure Type MOL
InChI Key BNTDVKJVAVGLNP-ODLFYWEKSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

474.9
MW (Da)
4.57
ALogP
8
HBA
0
HBD
88.4
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19ClN4O4
MW 474.90
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.19

Activity Summary

IC50 12 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 5.1 4.9 8000.0 2
L1210
CHEMBL386
 IC50 4.94 4.94 11600.0 1
ADMET
CHEMBL612558
 IC50 4.94 4.94 11600.0 1
MOLT-4
CHEMBL614177
 IC50 4.83 4.83 14800.0 1
CCRF-CEM
CHEMBL382
 IC50 4.8 4.8 15900.0 1
FM3A
CHEMBL614297
 IC50 4.79 4.79 16400.0 1
HeLa
CHEMBL399
 IC50 4.52 4.41 30000.0 2
MCF7
CHEMBL387
 IC50 4.4 4.4 40000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.22 4.22 60000.0 1
HEp-2
CHEMBL614735
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 8000.0 nM 5.1 The compound was tested for cytotoxic concentration required to reduce human emb... 10411487
L1210 IC50 = 11600.0 nM 4.94 The compound was tested for growth inhibitory activity against L1210/0 tumor cel... 10411487
ADMET IC50 = 11600.0 nM 4.94 Cytotoxicity against mouse L1210/0 cells after 48 hrs 17341060
MOLT-4 IC50 = 14800.0 nM 4.83 The compound was tested for growth inhibitory activity against Molt4/C8 tumor ce... 10411487
CCRF-CEM IC50 = 15900.0 nM 4.8 The compound was tested for growth inhibitory activity against CEM/0 tumor cell ... 10411487
FM3A IC50 = 16400.0 nM 4.79 The compound was tested for growth inhibitory activity against FM3A/0 tumor cell... 10411487
HEL IC50 = 20000.0 nM 4.7 Minimum cytotoxic concentration that causes a microscopically detectable alterat... 10411487
HeLa IC50 = 30000.0 nM 4.52 The compound was tested for growth inhibitory activity against HeLa tumor cell l... 10411487
MCF7 IC50 = 40000.0 nM 4.4 The compound was tested for growth inhibitory activity against MCF-7 tumor cell ... 10411487
HeLa IC50 = 50000.0 nM 4.3 The compound was tested for growth inhibitory activity against normal fibroblast... 10411487
MIA PaCa-2 IC50 = 60000.0 nM 4.22 The compound was tested for growth inhibitory activity against MiaPaCa2 tumor ce... 10411487
HEp-2 IC50 = 60000.0 nM 4.22 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