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

CHEMBL557732

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#CCn1cc(C(=O)NC(CC(=O)Nc2ccccn2)c2ccccc2)c(=O)c2ccc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557732
Phase Preclinical
Structure Type MOL
InChI Key JJIMQZHUDXTLTE-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

485.9
MW (Da)
3.58
ALogP
6
HBA
2
HBD
106.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20ClN5O3
MW 485.93
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.51

Activity Summary

IC50 5 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PA-1
CHEMBL614949
 IC50 5.77 5.77 1700.0 1
SW-620
CHEMBL612262
 IC50 5.54 5.54 2900.0 1
DU-145
CHEMBL613508
 IC50 5.31 5.31 4900.0 1
KB
CHEMBL398
 IC50 5.28 5.28 5200.0 1
K562
CHEMBL385
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PA-1 IC50 = 1700.0 nM 5.77 Cytotoxicity against human PA1 cells after 72 hrs by MTT assay 19361894
SW-620 IC50 = 2900.0 nM 5.54 Cytotoxicity against human SW620 cells after 72 hrs by MTT assay 19361894
DU-145 IC50 = 4900.0 nM 5.31 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 19361894
KB IC50 = 5200.0 nM 5.28 Cytotoxicity against human KB cells after 72 hrs by MTT assay 19361894
K562 IC50 = 5900.0 nM 5.23 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 19361894

Literature References

PubMed DOI Target Context # Activities
19361894 10.1016/j.ejmech.2009.03.015 NON-PROTEIN TARGET 4
19361894 10.1016/j.ejmech.2009.03.015 ADMET 1
19361894 10.1016/j.ejmech.2009.03.015 ECV-304 1
19361894 10.1016/j.ejmech.2009.03.015 K562 1
19361894 10.1016/j.ejmech.2009.03.015 MIA PaCa-2 1
19361894 10.1016/j.ejmech.2009.03.015 A549 1
19361894 10.1016/j.ejmech.2009.03.015 HBL-100 1
19361894 10.1016/j.ejmech.2009.03.015 SW-620 1
19361894 10.1016/j.ejmech.2009.03.015 KB 1
19361894 10.1016/j.ejmech.2009.03.015 DU-145 1
19361894 10.1016/j.ejmech.2009.03.015 PA-1 1

Data from ChEMBL 36 via Core Engine