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Compound Detail

CHEMBL4800426

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O=C(NO)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800426
Phase Preclinical
Structure Type MOL
InChI Key MEWDNULKAXEKII-UHFFFAOYSA-N
13
Targets
21
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

510.5
MW (Da)
3.70
ALogP
7
HBA
2
HBD
113.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21F3N6O3
MW 510.48
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.91

Activity Summary

IC50 21 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.52 7.37 30.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 5.65 5.65 2260.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.29 5.29 5180.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.07 5.07 8480.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.83 4.83 14700.0 1
TALL-1
CHEMBL2366254
 IC50 4.65 4.48 22500.0 2
HL-60
CHEMBL383
 IC50 4.65 4.51 22500.0 2
K562
CHEMBL385
 IC50 4.65 4.515 22500.0 2
Jurkat
CHEMBL397
 IC50 4.65 4.57 22500.0 2
SUP-B15
CHEMBL4296498
 IC50 4.65 4.65 22500.0 2
MOLT-4
CHEMBL614177
 IC50 4.65 4.51 22500.0 2
CCRF-HSB-2
CHEMBL614541
 IC50 4.65 4.47 22500.0 2
Histone deacetylase 4
CHEMBL3524
 IC50 4.26 4.26 55400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 30.0 mL.min-1.g-1 Homo sapiens
CL 26.0 mL.min-1.g-1 Mus musculus
CL 30.0 mL.min-1.g-1 Homo sapiens
CL 26.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 30.0 nM 7.52 Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic sub... 32803970
Histone deacetylase 6 IC50 = 60.0 nM 7.22 Inhibition of HDAC6 (unknown origin) 37875056
Histone deacetylase 2 IC50 = 2260.0 nM 5.65 Inhibition of human recombinant HDAC2 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic sub... 32803970
Histone deacetylase 1 IC50 = 5180.0 nM 5.29 Inhibition of human recombinant HDAC1 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic sub... 32803970
Histone deacetylase 3 IC50 = 8480.0 nM 5.07 Inhibition of human recombinant HDAC3 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic sub... 32803970
Histone deacetylase 8 IC50 = 14700.0 nM 4.83 Inhibition of human recombinant HDAC8 using Boc-Lys-(epsilon-Tfa)-AMC fluorogeni... 32803970
CCRF-HSB-2 IC50 = 22500.0 nM 4.65 Antiproliferative activity against human CCRF-HSB-2 cells 37875056
K562 IC50 = 22500.0 nM 4.65 Antiproliferative activity against human K562 cells 37875056
SUP-B15 IC50 = 22500.0 nM 4.65 Antiproliferative activity against human SUP-B15 cells 37875056
MOLT-4 IC50 = 22500.0 nM 4.65 Antiproliferative activity against human MOLT-4 cells 37875056
TALL-1 IC50 = 22500.0 nM 4.65 Antiproliferative activity against human TALL-1 cells 37875056
HL-60 IC50 = 22500.0 nM 4.65 Antiproliferative activity against human HL-60 cells 37875056
Jurkat IC50 = 22500.0 nM 4.65 Antiproliferative activity against human Jurkat cells 37875056
SUP-B15 IC50 = 22500.0 nM 4.65 Cytotoxicity in human SUP-B15 cells assessed as reduction in cell viability incu... 32803970
Jurkat IC50 = 32100.0 nM 4.49 Cytotoxicity in human Jurkat cells assessed as reduction in cell viability incub... 32803970
K562 IC50 = 41600.0 nM 4.38 Cytotoxicity in human K562 cells assessed as reduction in cell viability incubat... 32803970
MOLT-4 IC50 = 42400.0 nM 4.37 Cytotoxicity in human MOLT-4 cells assessed as reduction in cell viability incub... 32803970
HL-60 IC50 = 42900.0 nM 4.37 Cytotoxicity in human HL-60 cells assessed as reduction in cell viability incuba... 32803970
TALL-1 IC50 = 49400.0 nM 4.31 Cytotoxicity in human TALL-1 cells assessed as reduction in cell viability incub... 32803970
CCRF-HSB-2 IC50 = 51800.0 nM 4.29 Cytotoxicity in human CCRF-HSB-2 cells assessed as reduction in cell viability i... 32803970

Literature References

PubMed DOI Target Context # Activities
32803970 10.1021/acs.jmedchem.9b01888 Unchecked 5
32803970 10.1021/acs.jmedchem.9b01888 CCRF-HSB-2 4
32803970 10.1021/acs.jmedchem.9b01888 HL-60 3
37875056 10.1016/j.ejmech.2023.115879 ADMET 2
32803970 10.1021/acs.jmedchem.9b01888 ADMET 2
32803970 10.1021/acs.jmedchem.9b01888 Histone deacetylase 6 2
32803970 10.1021/acs.jmedchem.9b01888 Histone deacetylase 4 1
32803970 10.1021/acs.jmedchem.9b01888 Histone deacetylase 8 1
32803970 10.1021/acs.jmedchem.9b01888 Histone deacetylase 3 1
32803970 10.1021/acs.jmedchem.9b01888 Class 1 histone deacetylase 1
32803970 10.1021/acs.jmedchem.9b01888 TALL-1 1
32803970 10.1021/acs.jmedchem.9b01888 Histone deacetylase 2 1
32803970 10.1021/acs.jmedchem.9b01888 MOLT-4 1
32803970 10.1021/acs.jmedchem.9b01888 Jurkat 1
32803970 10.1021/acs.jmedchem.9b01888 SUP-B15 1
32803970 10.1021/acs.jmedchem.9b01888 K562 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 6 1
37875056 10.1016/j.ejmech.2023.115879 Jurkat 1
37875056 10.1016/j.ejmech.2023.115879 HL-60 1
37875056 10.1016/j.ejmech.2023.115879 TALL-1 1

Data from ChEMBL 36 via Core Engine