Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4483393

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOC(=O)C1(C(=O)OCC)Cc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4483393
Phase Preclinical
Structure Type MOL
InChI Key JRHVQQCFGAZSLR-UHFFFAOYSA-N
19
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
4.68
ALogP
7
HBA
0
HBD
83.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29NO6
MW 487.55
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.06

Activity Summary

IC50 23 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM/C2
CHEMBL612406
 IC50 6.4 6.4 400.0 1
Raji
CHEMBL614628
 IC50 6.22 6.22 600.0 1
CCRF-CEM
CHEMBL382
 IC50 6.16 6.16 700.0 1
LoVo
CHEMBL614721
 IC50 5.96 5.96 1100.0 1
LNCaP
CHEMBL612518
 IC50 5.48 5.48 3300.0 1
Unchecked
CHEMBL612545
 IC50 5.39 5.2067 4100.0 3
PC-3
CHEMBL390
 IC50 5.38 5.38 4200.0 1
HL60/MX2
CHEMBL4296431
 IC50 5.29 5.29 5100.0 1
HL-60
CHEMBL383
 IC50 5.21 5.21 6200.0 1
DU-145
CHEMBL613508
 IC50 5.12 5.12 7500.0 1
MCF7
CHEMBL387
 IC50 5.02 5.02 9600.0 1
A549
CHEMBL392
 IC50 4.88 4.88 13100.0 1
A498
CHEMBL614516
 IC50 4.88 4.88 13300.0 1
Jurkat
CHEMBL397
 IC50 4.84 4.84 14400.0 1
Cytosol aminopeptidase
CHEMBL5624
 IC50 4.78 4.625 16500.0 2
BALB/3T3
CHEMBL613876
 IC50 4.45 4.45 35900.0 1
MCF10
CHEMBL613878
 IC50 4.4 4.4 40200.0 1
MV4-11
CHEMBL613835
 IC50 4.19 4.19 64400.0 1
K562
CHEMBL385
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM/C2 IC50 = 400.0 nM 6.4 Antiproliferative activity against human CEM/C2 cells 27624521
Raji IC50 = 600.0 nM 6.22 Antiproliferative activity against human Raji cells 27624521
CCRF-CEM IC50 = 700.0 nM 6.16 Antiproliferative activity against human CCRF-CEM cells 27624521
LoVo IC50 = 1100.0 nM 5.96 Antiproliferative activity against human LoVo cells 27624521
LNCaP IC50 = 3300.0 nM 5.48 Antiproliferative activity against human LNCAP cells 27624521
Unchecked IC50 = 4100.0 nM 5.39 Antiproliferative activity against human LoVo/DX cells 27624521
PC-3 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human PC3 cells 27624521
HL60/MX2 IC50 = 5100.0 nM 5.29 Antiproliferative activity against human HL60/MX2 cells after 72 hrs by MTT assa... 27624521
HL-60 IC50 = 6200.0 nM 5.21 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 27624521
Unchecked IC50 = 6800.0 nM 5.17 Antiproliferative activity against HLMEC after 72 hrs by SRB assay 27624521
DU-145 IC50 = 7500.0 nM 5.12 Antiproliferative activity against human DU145 cells 27624521
Unchecked IC50 = 8800.0 nM 5.06 Antiproliferative activity against human HCV29T cells 27624521
MCF7 IC50 = 9600.0 nM 5.02 Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay 27624521
A549 IC50 = 13100.0 nM 4.88 Antiproliferative activity against human A549 cells 27624521
A498 IC50 = 13300.0 nM 4.88 Antiproliferative activity against human A498 cells 27624521
Jurkat IC50 = 14400.0 nM 4.84 Antiproliferative activity against human Jurkat cells 27624521
Cytosol aminopeptidase IC50 = 16500.0 nM 4.78 Inhibition of porcine kidney microsomal LAP using l-leucine-7-amido-4-methylcoum... 27624521
Cytosol aminopeptidase IC50 = 33600.0 nM 4.47 Inhibition of porcine kidney microsomal LAP using l-leucine-7-amido-4-methylcoum... 27624521
BALB/3T3 IC50 = 35900.0 nM 4.45 Antiproliferative activity against mouse BALB/3T3 cells after 72 hrs by SRB assa... 27624521
MCF10 IC50 = 40200.0 nM 4.4 Antiproliferative activity against human MCF10 cells after 72 hrs by SRB assay 27624521

Literature References

PubMed DOI Target Context # Activities
27624521 10.1016/j.bmc.2016.08.054 Unchecked 22
27624521 10.1016/j.bmc.2016.08.054 HL-60 11
27624521 10.1016/j.bmc.2016.08.054 ADMET 10
27624521 10.1016/j.bmc.2016.08.054 MCF7 2
27624521 10.1016/j.bmc.2016.08.054 No relevant target 2
27624521 10.1016/j.bmc.2016.08.054 A549 2
27624521 10.1016/j.bmc.2016.08.054 LoVo 2
27624521 10.1016/j.bmc.2016.08.054 Cytosol aminopeptidase 2
27624521 10.1016/j.bmc.2016.08.054 Jurkat 1
27624521 10.1016/j.bmc.2016.08.054 Raji 1
27624521 10.1016/j.bmc.2016.08.054 K562 1
27624521 10.1016/j.bmc.2016.08.054 HT-29 1
27624521 10.1016/j.bmc.2016.08.054 CEM/C2 1
27624521 10.1016/j.bmc.2016.08.054 CCRF-CEM 1
27624521 10.1016/j.bmc.2016.08.054 MV4-11 1
27624521 10.1016/j.bmc.2016.08.054 DU-145 1
27624521 10.1016/j.bmc.2016.08.054 BALB/3T3 1
27624521 10.1016/j.bmc.2016.08.054 PC-3 1
27624521 10.1016/j.bmc.2016.08.054 LNCaP 1
27624521 10.1016/j.bmc.2016.08.054 MCF10 1

Data from ChEMBL 36 via Core Engine