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Compound Detail

CHEMBL5200979

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

Basic Information

ChEMBL ID CHEMBL5200979
Phase Preclinical
Structure Type MOL
InChI Key MQRXOGKDTOZIRP-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

730.0
MW (Da)
5.66
ALogP
9
HBA
4
HBD
143.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H59N7O5
MW 729.97
Aromatic Rings 3
Heavy Atoms 53
NP-Likeness -1.23

Activity Summary

IC50 7 meas. best 5.82
Kd 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.36 6.36 440.0 1
MV4-11
CHEMBL613835
 IC50 5.82 5.82 1530.0 1
HL-60
CHEMBL383
 IC50 5.78 5.78 1670.0 1
SU-DHL10
CHEMBL4483268
 IC50 5.73 5.73 1870.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.72 5.72 1900.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.4 5.4 4020.0 1
HCT-116
CHEMBL394
 IC50 5.39 5.39 4110.0 1
MDA-MB-231
CHEMBL400
 IC50 5.29 5.29 5080.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.01 10^5/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 440.0 nM 6.36 Binding affinity to recombinant PRC2 complex (unknown origin) incubated for 90 s... 36153841
MV4-11 IC50 = 1530.0 nM 5.82 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 36153841
HL-60 IC50 = 1670.0 nM 5.78 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 36153841
SU-DHL10 IC50 = 1870.0 nM 5.73 Antiproliferative activity against human SU-DHL-10 cells assessed as reduction i... 36153841
Histone deacetylase 6 IC50 = 1900.0 nM 5.72 Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substra... 36153841
Histone deacetylase 1 IC50 = 4020.0 nM 5.4 Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substra... 36153841
HCT-116 IC50 = 4110.0 nM 5.39 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 36153841
MDA-MB-231 IC50 = 5080.0 nM 5.29 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