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

CHEMBL5174790

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
CCN(c1cc(-c2ccc(N3CCN(c4ncc(C(=O)NO)cn4)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174790
Phase Preclinical
Structure Type MOL
InChI Key BBMARLJMFOCZJZ-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

695.8
MW (Da)
3.53
ALogP
11
HBA
4
HBD
168.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H45N9O5
MW 695.83
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness -1.40

Activity Summary

IC50 7 meas. best 6.32
Kd 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.54 6.54 290.0 1
MV4-11
CHEMBL613835
 IC50 6.32 6.32 480.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.27 6.27 540.0 1
SU-DHL10
CHEMBL4483268
 IC50 6.09 6.09 820.0 1
HL-60
CHEMBL383
 IC50 5.73 5.73 1880.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.59 5.59 2580.0 1
HCT-116
CHEMBL394
 IC50 5.18 5.18 6540.0 1
MDA-MB-231
CHEMBL400
 IC50 5.11 5.11 7820.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 8.71 10^4/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 290.0 nM 6.54 Binding affinity to recombinant PRC2 complex (unknown origin) incubated for 90 s... 36153841
MV4-11 IC50 = 480.0 nM 6.32 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 36153841
Histone deacetylase 1 IC50 = 540.0 nM 6.27 Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substra... 36153841
SU-DHL10 IC50 = 820.0 nM 6.09 Antiproliferative activity against human SU-DHL-10 cells assessed as reduction i... 36153841
HL-60 IC50 = 1880.0 nM 5.73 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 36153841
Histone deacetylase 6 IC50 = 2580.0 nM 5.59 Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substra... 36153841
HCT-116 IC50 = 6540.0 nM 5.18 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 36153841
MDA-MB-231 IC50 = 7820.0 nM 5.11 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 36153841

Literature References

PubMed DOI Target Context # Activities
36153841 10.1021/acs.jmedchem.2c00673 Unchecked 3
36153841 10.1021/acs.jmedchem.2c00673 Histone deacetylase 1 1
36153841 10.1021/acs.jmedchem.2c00673 Histone deacetylase 6 1
36153841 10.1021/acs.jmedchem.2c00673 HL-60 1
36153841 10.1021/acs.jmedchem.2c00673 MV4-11 1
36153841 10.1021/acs.jmedchem.2c00673 SU-DHL10 1
36153841 10.1021/acs.jmedchem.2c00673 MDA-MB-231 1
36153841 10.1021/acs.jmedchem.2c00673 HCT-116 1

Data from ChEMBL 36 via Core Engine