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

CHEMBL2018735

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
Cc1ccc2nc(N3CCNC(C)C3)nc(NCc3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018735
Phase Preclinical
Structure Type MOL
InChI Key BDMDIJOFUXIRPP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

581.7
MW (Da)
4.88
ALogP
7
HBA
3
HBD
85.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H40FN7O
MW 581.74
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 6.0 6.0 1000.0 1
HCT-116
CHEMBL394
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 1000.0 nM 6.0 Growth inhibition of human SW480 cells assessed as viable cells after 3 days usi... 22229647
HCT-116 IC50 = 2000.0 nM 5.7 Growth inhibition of human HCT116 cells assessed as viable cells after 3 days us... 22229647

Literature References

PubMed DOI Target Context # Activities
22229647 10.1021/jm201494a TCF4/beta-catenin 1
22229647 10.1021/jm201494a HCT-116 1
22229647 10.1021/jm201494a SW480 1

Data from ChEMBL 36 via Core Engine