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Compound Detail

CHEMBL4784348

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CCOc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784348
Phase Preclinical
Structure Type MOL
InChI Key IAMUDZMYQAUMFC-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.67
ALogP
7
HBA
1
HBD
93.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO6
MW 371.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.05

Activity Summary

IC50 7 meas. best 9.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 9.55 9.55 0.3 1
SEM
CHEMBL4296493
 IC50 9.51 9.51 0.3 1
HT-29
CHEMBL384
 IC50 8.68 8.68 2.1 1
HL-60
CHEMBL383
 IC50 8.57 8.57 2.7 1
HeLa
CHEMBL399
 IC50 8.55 8.55 2.8 1
Unchecked
CHEMBL612545
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 0.28 nM 9.55 Antiproliferative activity against human Jurkat cells assessed as inhibition of ... 32417696
SEM IC50 = 0.31 nM 9.51 Antiproliferative activity against human SEM cells assessed as inhibition of cel... 32417696
HT-29 IC50 = 2.1 nM 8.68 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 32417696
HL-60 IC50 = 2.7 nM 8.57 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 32417696
HeLa IC50 = 2.8 nM 8.55 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 32417696
Unchecked IC50 = 370.0 nM 6.43 Inhibition of bovine brain tubulin polymerisation preincubated with compound fol... 32417696

Literature References

PubMed DOI Target Context # Activities
32417696 10.1016/j.ejmech.2020.112448 HeLa 21
32417696 10.1016/j.ejmech.2020.112448 Unchecked 14
32417696 10.1016/j.ejmech.2020.112448 HUVEC 4
32417696 10.1016/j.ejmech.2020.112448 Daoy 2
32417696 10.1016/j.ejmech.2020.112448 HL-60 2
32417696 10.1016/j.ejmech.2020.112448 SEM 2
32417696 10.1016/j.ejmech.2020.112448 Jurkat 2
32417696 10.1016/j.ejmech.2020.112448 PBL 2
32417696 10.1016/j.ejmech.2020.112448 HT-29 1
32417696 10.1016/j.ejmech.2020.112448 Astrocyte 1
32417696 10.1016/j.ejmech.2020.112448 ADMET 1

Data from ChEMBL 36 via Core Engine