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

CHEMBL4561695

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
NC(=O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4561695
Phase Preclinical
Structure Type MOL
InChI Key OLLOUZQFLAVNEZ-QMOZSOIISA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

819.2
MW (Da)
3.84
ALogP
9
HBA
7
HBD
239.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H34ClF3N10O6
MW 819.20
Aromatic Rings 6
Heavy Atoms 58
NP-Likeness -0.93

Activity Summary

IC50 13 meas. best 4.8
Ki 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Catenin beta-1
CHEMBL5866
 Ki 5.41 5.41 3900.0 1
Catenin beta-1
CHEMBL5866
 IC50 4.8 4.8 16000.0 1
SW480
CHEMBL612544
 IC50 4.61 4.58 24600.0 2
MDA-MB-468
CHEMBL614335
 IC50 4.57 4.555 26900.0 2
MDA-MB-231
CHEMBL400
 IC50 4.53 4.495 29300.0 2
BT-20
CHEMBL613870
 IC50 4.53 4.475 29300.0 2
A549
CHEMBL392
 IC50 4.32 4.27 47500.0 2
HCT-116
CHEMBL394
 IC50 4.24 4.215 57800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Catenin beta-1 Ki = 3900.0 nM 5.41 Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) bindi... 30856332
Catenin beta-1 IC50 = 16000.0 nM 4.8 Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) bindi... 30856332
SW480 IC50 = 24600.0 nM 4.61 Cytotoxicity against human SW480 cells assessed as reduction in cell viability m... 30856332
MDA-MB-468 IC50 = 26900.0 nM 4.57 Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil... 30856332
SW480 IC50 = 28200.0 nM 4.55 Cytotoxicity against human SW480 cells assessed as cell growth inhibition 35604326
MDA-MB-468 IC50 = 29200.0 nM 4.54 Cytotoxicity against human MDA-MB-468 cells assessed as cell growth inhibition 35604326
MDA-MB-231 IC50 = 29300.0 nM 4.53 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 30856332
BT-20 IC50 = 29300.0 nM 4.53 Cytotoxicity against human BT20 cells assessed as reduction in cell viability me... 30856332
MDA-MB-231 IC50 = 34300.0 nM 4.46 Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition 35604326
BT-20 IC50 = 38400.0 nM 4.42 Cytotoxicity against human BT-20 cells assessed as cell growth inhibition 35604326
A549 IC50 = 47500.0 nM 4.32 Cytotoxicity against human A549 cells assessed as reduction in cell viability me... 30856332
HCT-116 IC50 = 57800.0 nM 4.24 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 30856332
A549 IC50 = 60300.0 nM 4.22 Cytotoxicity against human A549 cells assessed as cell growth inhibition 35604326
HCT-116 IC50 = 63900.0 nM 4.19 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition 35604326

Literature References

PubMed DOI Target Context # Activities
30856332 10.1021/acs.jmedchem.9b00147 Catenin beta-1 14
30856332 10.1021/acs.jmedchem.9b00147 SW480 1
30856332 10.1021/acs.jmedchem.9b00147 HCT-116 1
30856332 10.1021/acs.jmedchem.9b00147 MDA-MB-231 1
30856332 10.1021/acs.jmedchem.9b00147 MDA-MB-468 1
30856332 10.1021/acs.jmedchem.9b00147 BT-20 1
30856332 10.1021/acs.jmedchem.9b00147 A549 1
35604326 10.1021/acs.jmedchem.2c00123 SW480 1
35604326 10.1021/acs.jmedchem.2c00123 HCT-116 1
35604326 10.1021/acs.jmedchem.2c00123 MDA-MB-231 1
35604326 10.1021/acs.jmedchem.2c00123 MDA-MB-468 1
35604326 10.1021/acs.jmedchem.2c00123 BT-20 1
35604326 10.1021/acs.jmedchem.2c00123 A549 1

Data from ChEMBL 36 via Core Engine