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

CHEMBL4162499

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
CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(C)C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162499
Phase Preclinical
Structure Type MOL
InChI Key NYWVSLBALKNFJR-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
16
PK Parameters
6
Publications
0
Known Names

Molecular Properties

576.8
MW (Da)
5.82
ALogP
6
HBA
2
HBD
90.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H48N4O4
MW 576.78
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.02

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 8.4 8.1067 4.0 6
EZH1/SUZ12/EED/AEBP2/RBBP4 complex
CHEMBL3137287
 IC50 8.4 8.4 4.0 1
Pfeiffer
CHEMBL4296489
 IC50 8.22 8.22 6.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 239.0 ng.hr.mL-1 Rattus norvegicus
AUC 325.0 ng.hr.mL-1 Rattus norvegicus
AUC 774.0 ng.hr.mL-1 Mus musculus
AUC 483.0 ng.hr.mL-1 Mus musculus
Cmax 161.24 nM Rattus norvegicus
Cmax 445.58 nM Mus musculus
F 9.0 % Rattus norvegicus
F 16.0 % Mus musculus
MRT 3.0 hr Rattus norvegicus
MRT 1.0 hr Rattus norvegicus
MRT 2.7 hr Mus musculus
MRT 1.3 hr Mus musculus
T1/2 0.5 hr Homo sapiens
T1/2 0.5 hr Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
T1/2 1.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EZH1/SUZ12/EED/AEBP2/RBBP4 complex IC50 = 4.0 nM 8.4 Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP4... 29456795
Histone-lysine N-methyltransferase EZH2 IC50 = 4.0 nM 8.4 Biological Assay: The activity of EZH2 enzyme (with A677G mutant or Y641F mutant... -
Histone-lysine N-methyltransferase EZH2 IC50 = 4.0 nM 8.4 Assay for Determining the Activity of the Example Compounds of the Present Inven... -
Histone-lysine N-methyltransferase EZH2 IC50 = 5.7 nM 8.24 Biological Assay: The activity of EZH2 enzyme (with A677G mutant or Y641F mutant... -
Histone-lysine N-methyltransferase EZH2 IC50 = 5.7 nM 8.24 Assay for Determining the Activity of the Example Compounds of the Present Inven... -
Pfeiffer IC50 = 6.0 nM 8.22 Cytotoxicity against human Pfeiffer cells assessed as decrease in cell viability... 29456795
Histone-lysine N-methyltransferase EZH2 IC50 = 8.0 nM 8.1 Inhibition of EZH2 in human Pfeiffer cells assessed as reduction in H3K27 trimet... 29456795
Histone-lysine N-methyltransferase EZH2 IC50 = 55.0 nM 7.26 Inhibition of EZH2 in human WSU-DLCL2 cells assessed as reduction in H3K27 trime... 29456795

Literature References

PubMed DOI Target Context # Activities
29456795 10.1021/acsmedchemlett.7b00437 Mus musculus 12
29456795 10.1021/acsmedchemlett.7b00437 Rattus norvegicus 11
29456795 10.1021/acsmedchemlett.7b00437 Pfeiffer 5
29456795 10.1021/acsmedchemlett.7b00437 ADMET 5
29456795 10.1021/acsmedchemlett.7b00437 Histone-lysine N-methyltransferase EZH2 4
29456795 10.1021/acsmedchemlett.7b00437 EZH1/SUZ12/EED/AEBP2/RBBP4 complex 1

Data from ChEMBL 36 via Core Engine