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Compound Detail

CHEMBL315331

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O=C1O/C(=C\Cn2cnc3c(-n4cccc4)ncnc32)C(OCc2ccccc2)=C1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315331
Phase Preclinical
Structure Type MOL
InChI Key YKFGMRVRPWZWJA-QRVIBDJDSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

505.5
MW (Da)
4.70
ALogP
9
HBA
0
HBD
93.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H23N5O4
MW 505.53
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.36

Activity Summary

IC50 10 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 6.22 5.6017 600.0 6
MOLT-4
CHEMBL614177
 IC50 5.41 5.41 3900.0 1
CCRF-CEM
CHEMBL382
 IC50 5.24 5.24 5800.0 1
HeLa
CHEMBL399
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 600.0 nM 6.22 The compound was tested for antiviral activity by measuring the concentration re... 10411487
HEL IC50 = 1200.0 nM 5.92 The compound was tested for antiviral activity by measuring the concentration re... 10411487
HEL IC50 = 1500.0 nM 5.82 The compound was tested for antiviral activity by measuring the concentration re... 10411487
HEL IC50 = 2800.0 nM 5.55 The compound was tested for antiviral activity by measuring the concentration re... 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 = 4000.0 nM 5.4 The compound was tested for cytotoxic concentration required to reduce human emb... 10411487
CCRF-CEM IC50 = 5800.0 nM 5.24 The compound was tested for growth inhibitory activity against CEM/0 tumor cell ... 10411487
HEL IC50 = 20000.0 nM 4.7 Minimum cytotoxic concentration that causes a microscopically detectable alterat... 10411487
HeLa IC50 = 70000.0 nM 4.16 The compound was tested for growth inhibitory activity against HeLa 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

Data from ChEMBL 36 via Core Engine