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Compound Detail

CHEMBL5597605

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COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597605
Phase Preclinical
Structure Type MOL
InChI Key FOKOZXITMRFJDN-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
5.56
ALogP
6
HBA
4
HBD
112.6
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28F2N4O4
MW 498.53
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.84

Activity Summary

IC50 11 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.09 7.09 81.8 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.64 6.64 226.6 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.42 6.42 384.5 1
Histone deacetylase 1
CHEMBL325
 IC50 6.32 6.32 483.5 1
MV4-11
CHEMBL613835
 IC50 5.95 5.95 1120.0 1
CESS
CHEMBL2366361
 IC50 5.81 5.81 1540.0 1
Rec1
CHEMBL4483266
 IC50 5.76 5.76 1750.0 1
PC-9
CHEMBL614102
 IC50 5.71 5.71 1960.0 1
KG-1
CHEMBL612264
 IC50 5.7 5.7 1990.0 1
HT-29
CHEMBL384
 IC50 5.12 5.12 7560.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.02 5.02 9631.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 81.8 nM 7.09 Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate... 39178382
Histone deacetylase 3 IC50 = 226.6 nM 6.64 Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... 39178382
Cyclin-dependent kinase 9 IC50 = 384.5 nM 6.42 Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 39178382
Histone deacetylase 1 IC50 = 483.5 nM 6.32 Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... 39178382
MV4-11 IC50 = 1120.0 nM 5.95 Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by ce... 39178382
CESS IC50 = 1540.0 nM 5.81 Antiproliferative activity against human CESS cells incubated for 72 hrs by cell... 39178382
Rec1 IC50 = 1750.0 nM 5.76 Antiproliferative activity against human REC1 cells incubated for 72 hrs by cell... 39178382
PC-9 IC50 = 1960.0 nM 5.71 Antiproliferative activity against human PC-9 cells incubated for 72 hrs by cell... 39178382
KG-1 IC50 = 1990.0 nM 5.7 Antiproliferative activity against human KG-1 cells incubated for 72 hrs by cell... 39178382
HT-29 IC50 = 7560.0 nM 5.12 Antiproliferative activity against human HT-29 cells incubated for 72 hrs by cel... 39178382
Cyclin-dependent kinase 2 IC50 = 9631.0 nM 5.02 Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 39178382

Literature References

PubMed DOI Target Context # Activities
39178382 10.1021/acs.jmedchem.4c00837 Cyclin-dependent kinase 9 1
39178382 10.1021/acs.jmedchem.4c00837 Histone deacetylase 1 1
39178382 10.1021/acs.jmedchem.4c00837 Histone deacetylase 3 1
39178382 10.1021/acs.jmedchem.4c00837 Histone deacetylase 6 1
39178382 10.1021/acs.jmedchem.4c00837 Cyclin-dependent kinase 2 1
39178382 10.1021/acs.jmedchem.4c00837 Cyclin-dependent kinase 7 1
39178382 10.1021/acs.jmedchem.4c00837 Histone deacetylase 4 1
39178382 10.1021/acs.jmedchem.4c00837 MV4-11 1
39178382 10.1021/acs.jmedchem.4c00837 CESS 1
39178382 10.1021/acs.jmedchem.4c00837 Rec1 1
39178382 10.1021/acs.jmedchem.4c00837 KG-1 1
39178382 10.1021/acs.jmedchem.4c00837 PC-9 1
39178382 10.1021/acs.jmedchem.4c00837 HT-29 1
39178382 10.1021/acs.jmedchem.4c00837 A549 1
39178382 10.1021/acs.jmedchem.4c00837 ZR-75-1 1

Data from ChEMBL 36 via Core Engine