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Compound Detail

CHEMBL2289201

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

Basic Information

ChEMBL ID CHEMBL2289201
Phase Preclinical
Structure Type MOL
InChI Key ZDGNASNZJSBUHL-OAHLLOKOSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
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 6 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 7.92 7.92 12.0 1
K562
CHEMBL385
 IC50 7.87 7.87 13.6 1
K562/Adr
CHEMBL4296449
 IC50 7.8 7.8 15.8 1
HL-60
CHEMBL383
 IC50 7.36 7.36 44.0 1
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1
KB
CHEMBL398
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 12.0 nM 7.92 Antiproliferative activity against human Bel-7402 cells after 72 hrs by SRB assa... 31171403
K562 IC50 = 13.6 nM 7.87 Antiproliferative activity against human K562 cells 31171403
K562/Adr IC50 = 15.8 nM 7.8 Antiproliferative activity against drug- resistant human K562/ADR cells 31171403
HL-60 IC50 = 44.0 nM 7.36 Antiproliferative activity against human HL-60 cells after 72 hrs by MTT assay 31171403
Unchecked IC50 = 600.0 nM 6.22 Antiproliferative activity against drug-resistant human KB/VCR cells 31171403
KB IC50 = 1100.0 nM 5.96 Antiproliferative activity against human KB cells 31171403

Literature References

PubMed DOI Target Context # Activities
31171403 10.1016/j.bmc.2019.05.030 Bel-7402 25
23320928 10.1021/jf304905k Tobacco mosaic virus 8
31171403 10.1016/j.bmc.2019.05.030 Unchecked 8
31171403 10.1016/j.bmc.2019.05.030 KB 3
31171403 10.1016/j.bmc.2019.05.030 K562 3
31171403 10.1016/j.bmc.2019.05.030 SMMC-7721 2
31171403 10.1016/j.bmc.2019.05.030 U-118-MG 1
31171403 10.1016/j.bmc.2019.05.030 HL-60 1
31171403 10.1016/j.bmc.2019.05.030 K562/Adr 1
31171403 10.1016/j.bmc.2019.05.030 Huh-7 1
31171403 10.1016/j.bmc.2019.05.030 Hep 3B2 1
31171403 10.1016/j.bmc.2019.05.030 HepG2 1
31171403 10.1016/j.bmc.2019.05.030 BEL-7404 tumor cell line 1
31171403 10.1016/j.bmc.2019.05.030 SGC-7901 1
31171403 10.1016/j.bmc.2019.05.030 MKN-45 1
31171403 10.1016/j.bmc.2019.05.030 T47D 1
31171403 10.1016/j.bmc.2019.05.030 SK-BR-3 1
31171403 10.1016/j.bmc.2019.05.030 MDA-MB-231 1
31171403 10.1016/j.bmc.2019.05.030 MDA-MB-157 1
31171403 10.1016/j.bmc.2019.05.030 MCF7 1

Data from ChEMBL 36 via Core Engine