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Compound Detail

CHEMBL5182624

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Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182624
Phase Preclinical
Structure Type MOL
InChI Key VYCURVOWIYBEJN-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

600.7
MW (Da)
5.30
ALogP
7
HBA
5
HBD
158.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H40N6O5
MW 600.72
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.16

Activity Summary

IC50 7 meas. best 6.75
Kd 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 6.75 6.75 180.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.5 6.5 320.0 1
SU-DHL10
CHEMBL4483268
 IC50 6.08 6.08 840.0 1
Unchecked
CHEMBL612545
 Kd 6.02 6.02 960.0 1
MV4-11
CHEMBL613835
 IC50 5.98 5.98 1040.0 1
HL-60
CHEMBL383
 IC50 5.59 5.59 2540.0 1
HCT-116
CHEMBL394
 IC50 4.76 4.76 17230.0 1
MDA-MB-231
CHEMBL400
 IC50 4.76 4.76 17520.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.19 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 = 180.0 nM 6.75 Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substra... 36153841
Histone deacetylase 1 IC50 = 320.0 nM 6.5 Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substra... 36153841
SU-DHL10 IC50 = 840.0 nM 6.08 Antiproliferative activity against human SU-DHL-10 cells assessed as reduction i... 36153841
Unchecked Kd = 960.0 nM 6.02 Binding affinity to recombinant PRC2 complex (unknown origin) incubated for 90 s... 36153841
MV4-11 IC50 = 1040.0 nM 5.98 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 36153841
HL-60 IC50 = 2540.0 nM 5.59 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 36153841
MDA-MB-231 IC50 = 17520.0 nM 4.76 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 36153841
HCT-116 IC50 = 17230.0 nM 4.76 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 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