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Compound Detail

CHEMBL4795836

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COc1cc2c3c(c4ccc(OCCOC(=O)[C@@H](N)C(C)C)cc4c2cc1OC)CN1CCC[C@@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795836
Phase Preclinical
Structure Type MOL
InChI Key JOJKZILKJWWPPP-WRHNGFHOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
4.44
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36N2O5
MW 492.62
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.25

Activity Summary

IC50 2 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.04 6.04 908.0 1
Bel-7402
CHEMBL614279
 IC50 6.01 6.01 974.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 908.0 nM 6.04 Antiproliferative activity against human HL-60 cells after 72 hrs by MTT assay 31171403
Bel-7402 IC50 = 974.0 nM 6.01 Antiproliferative activity against human Bel-7402 cells after 72 hrs by SRB assa... 31171403

Literature References

PubMed DOI Target Context # Activities
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