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

CHEMBL4571588

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
CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4571588
Phase Preclinical
Structure Type MOL
InChI Key ZSDNLFAQBBJCBR-QGZVFWFLSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

434.3
MW (Da)
4.06
ALogP
5
HBA
4
HBD
102.9
PSA (Ų)
0.45
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 C20H21Cl2N5O2
MW 434.33
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 5 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 9.15 9.15 0.7 1
HCT-116
CHEMBL394
 IC50 6.7 6.7 201.7 1
WM 266-4
CHEMBL4296510
 IC50 6.64 6.64 230.2 1
SW626
CHEMBL1075593
 IC50 6.54 6.54 291.7 1
COLO 205
CHEMBL614561
 IC50 6.41 6.41 388.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 1 IC50 = 0.7 nM 9.15 Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by AD... 30605831
HCT-116 IC50 = 201.74 nM 6.7 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30605831
WM 266-4 IC50 = 230.24 nM 6.64 Antiproliferative activity against human WM266.4 cells after 72 hrs by MTT assay 30605831
SW626 IC50 = 291.72 nM 6.54 Antiproliferative activity against human SW626 cells after 72 hrs by MTT assay 30605831
COLO 205 IC50 = 388.81 nM 6.41 Antiproliferative activity against human COLO205 cells after 72 hrs by MTT assay 30605831

Literature References

PubMed DOI Target Context # Activities
30605831 10.1016/j.ejmech.2018.12.040 HCT-116 9
30605831 10.1016/j.ejmech.2018.12.040 SW626 1
30605831 10.1016/j.ejmech.2018.12.040 WM 266-4 1
30605831 10.1016/j.ejmech.2018.12.040 Mitogen-activated protein kinase 1 1
30605831 10.1016/j.ejmech.2018.12.040 COLO 205 1

Data from ChEMBL 36 via Core Engine