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Compound Detail

CHEMBL4749706

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

Basic Information

ChEMBL ID CHEMBL4749706
Phase Preclinical
Structure Type MOL
InChI Key XMCMZJJWEZEMEG-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
5.48
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO4
MW 433.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.30

Activity Summary

IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.66 6.66 219.0 1
Bel-7402
CHEMBL614279
 IC50 5.81 5.81 1543.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 219.0 nM 6.66 Antiproliferative activity against human HL-60 cells after 72 hrs by MTT assay 31171403
Bel-7402 IC50 = 1543.0 nM 5.81 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