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Compound Detail

CHEMBL4750373

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COc1cc2c3c(c4ccc(OC(=O)c5cccc6nnsc56)cc4c2cc1OC)CN1CCC[C@@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4750373
Phase Preclinical
Structure Type MOL
InChI Key YNSJHAXKFPSCCX-MRXNPFEDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
5.75
ALogP
8
HBA
0
HBD
73.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N3O4S
MW 511.60
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -0.23

Activity Summary

IC50 2 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 6.76 6.76 173.0 1
HL-60
CHEMBL383
 IC50 6.64 6.64 227.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 173.0 nM 6.76 Antiproliferative activity against human Bel-7402 cells after 72 hrs by SRB assa... 31171403
HL-60 IC50 = 227.0 nM 6.64 Antiproliferative activity against human HL-60 cells after 72 hrs by MTT assay 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