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Compound Detail

CHEMBL5192423

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Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)CCCCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5192423
Phase Preclinical
Structure Type MOL
InChI Key OIRORUAGZMWOAR-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

670.8
MW (Da)
4.41
ALogP
9
HBA
4
HBD
165.6
PSA (Ų)
0.09
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H46N8O5
MW 670.82
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -1.43

Activity Summary

IC50 7 meas. best 7.09
Kd 1 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.09 7.09 82.0 1
Unchecked
CHEMBL612545
 Kd 7.08 7.08 84.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.03 6.03 940.0 1
MV4-11
CHEMBL613835
 IC50 5.94 5.94 1150.0 1
SU-DHL10
CHEMBL4483268
 IC50 5.76 5.76 1730.0 1
HCT-116
CHEMBL394
 IC50 5.15 5.15 7040.0 1
HL-60
CHEMBL383
 IC50 5.08 5.08 8410.0 1
MDA-MB-231
CHEMBL400
 IC50 5.06 5.06 8740.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 2.72 10^5/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 82.0 nM 7.09 Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substra... 36153841
Unchecked Kd = 84.0 nM 7.08 Binding affinity to recombinant PRC2 complex (unknown origin) incubated for 90 s... 36153841
Histone deacetylase 1 IC50 = 940.0 nM 6.03 Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substra... 36153841
MV4-11 IC50 = 1150.0 nM 5.94 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 36153841
SU-DHL10 IC50 = 1730.0 nM 5.76 Antiproliferative activity against human SU-DHL-10 cells assessed as reduction i... 36153841
HCT-116 IC50 = 7040.0 nM 5.15 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 36153841
HL-60 IC50 = 8410.0 nM 5.08 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 36153841
MDA-MB-231 IC50 = 8740.0 nM 5.06 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