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Compound Detail

CHEMBL2289202

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COc1cc2c3c(c4ccc(OCC#N)cc4c2cc1OC)CN1CCC[C@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2289202
Phase Preclinical
Structure Type MOL
InChI Key ZDGNASNZJSBUHL-HNNXBMFYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
4.43
ALogP
5
HBA
0
HBD
54.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O3
MW 388.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.04

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 6.7 6.7 200.0 1
HL-60
CHEMBL383
 IC50 6.52 6.52 301.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 200.0 nM 6.7 Antiproliferative activity against human Bel-7402 cells after 72 hrs by SRB assa... 31171403
HL-60 IC50 = 301.0 nM 6.52 Antiproliferative activity against human HL-60 cells after 72 hrs by MTT assay 31171403

Literature References

PubMed DOI Target Context # Activities
23320928 10.1021/jf304905k Tobacco mosaic virus 8
31171403 10.1016/j.bmc.2019.05.030 Bel-7402 1
31171403 10.1016/j.bmc.2019.05.030 HL-60 1

Data from ChEMBL 36 via Core Engine