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

CHEMBL4278178

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
C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3ccc(OC)cc3)nn1)=C\CC[C@@]1(C)O[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278178
Phase Preclinical
Structure Type MOL
InChI Key VCGDLHPPHXFKLT-GRCRCFNVSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.71
ALogP
7
HBA
0
HBD
78.8
PSA (Ų)
0.32
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 C24H27N3O4
MW 421.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.20

Activity Summary

IC50 8 meas. best 6.26
EC50 3 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.26 6.26 550.0 1
Bel-7402
CHEMBL614279
 IC50 6.24 6.24 580.0 1
FHC
CHEMBL614654
 IC50 6.2 6.2 630.0 1
A549
CHEMBL392
 IC50 5.93 5.93 1170.0 1
Unchecked
CHEMBL612545
 EC50 5.85 5.7167 1400.0 3
U-87 MG
CHEMBL614247
 IC50 5.84 5.84 1460.0 1
PANC-1
CHEMBL614139
 IC50 5.75 5.75 1780.0 1
NIH3T3
CHEMBL614822
 IC50 5.64 5.64 2270.0 1
Unchecked
CHEMBL612545
 IC50 5.03 5.03 9450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 550.0 nM 6.26 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30006167
Bel-7402 IC50 = 580.0 nM 6.24 Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay 30006167
FHC IC50 = 630.0 nM 6.2 Cytotoxicity against human FHC cells 30006167
A549 IC50 = 1170.0 nM 5.93 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30006167
Unchecked EC50 = 1400.0 nM 5.85 Antileukemic activity against human M9-ENL1 cells assessed as reduction in cell ... 30121494
U-87 MG IC50 = 1460.0 nM 5.84 Antiproliferative activity against human U87 cells after 72 hrs by MTT assay 30006167
PANC-1 IC50 = 1780.0 nM 5.75 Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay 30006167
Unchecked EC50 = 2000.0 nM 5.7 Antileukemic activity against human AML01 cells assessed as reduction in cell vi... 30121494
NIH3T3 IC50 = 2270.0 nM 5.64 Cytotoxicity against mouse 3T3 cells 30006167
Unchecked EC50 = 2500.0 nM 5.6 Antileukemic activity against human AML02 cells assessed as reduction in cell vi... 30121494
Unchecked IC50 = 9450.0 nM 5.03 Cytotoxicity against human HPDE6c7 cells 30006167

Literature References

PubMed DOI Target Context # Activities
30121494 10.1016/j.ejmech.2018.08.010 Unchecked 3
30006167 10.1016/j.ejmech.2018.06.058 Unchecked 3
30121494 10.1016/j.ejmech.2018.08.010 A549 1
30121494 10.1016/j.ejmech.2018.08.010 NCI-H23 1
30121494 10.1016/j.ejmech.2018.08.010 NCI-H226 1
30121494 10.1016/j.ejmech.2018.08.010 HOP-92 1
30121494 10.1016/j.ejmech.2018.08.010 CCRF-CEM 1
30121494 10.1016/j.ejmech.2018.08.010 HL-60(TB) 1
30121494 10.1016/j.ejmech.2018.08.010 K562 1
30121494 10.1016/j.ejmech.2018.08.010 MOLT-4 1
30121494 10.1016/j.ejmech.2018.08.010 RPMI-8226 1
30121494 10.1016/j.ejmech.2018.08.010 SR 1
30006167 10.1016/j.ejmech.2018.06.058 Bel-7402 1
30121494 10.1016/j.ejmech.2018.08.010 EKVX 1
30121494 10.1016/j.ejmech.2018.08.010 HOP-62 1
30006167 10.1016/j.ejmech.2018.06.058 NIH3T3 1
30006167 10.1016/j.ejmech.2018.06.058 FHC 1
30006167 10.1016/j.ejmech.2018.06.058 U-87 MG 1
30006167 10.1016/j.ejmech.2018.06.058 A549 1
30006167 10.1016/j.ejmech.2018.06.058 PANC-1 1

Data from ChEMBL 36 via Core Engine