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Compound Detail

CHEMBL5083849

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Cc1[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCCCCCCCC(=O)NO)c2c1C(=O)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5083849
Phase Preclinical
Structure Type MOL
InChI Key AWVPNUWHMBPXOU-UHFFFAOYSA-N
14
Targets
16
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

604.7
MW (Da)
3.73
ALogP
8
HBA
4
HBD
167.1
PSA (Ų)
0.12
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H40N4O8S
MW 604.73
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -1.25

Activity Summary

IC50 10 meas. best 7.17
Kd 6 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 7.57 7.37 27.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 7.43 7.215 37.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 7.17 7.17 67.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 7.12 7.12 76.0 1
Bromodomain-containing protein 7
CHEMBL3085622
 Kd 6.9 6.9 125.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.79 6.79 163.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.53 6.53 296.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.27 6.27 534.0 1
HL-60
CHEMBL383
 IC50 5.56 5.56 2750.0 1
TALL-1
CHEMBL2366254
 IC50 5.53 5.53 2930.0 1
HAL-01
CHEMBL2366142
 IC50 5.23 5.23 5930.0 1
K562
CHEMBL385
 IC50 5.22 5.22 5990.0 1
HPBALL
CHEMBL4296435
 IC50 5.15 5.15 7130.0 1
REH
CHEMBL2366320
 IC50 5.11 5.11 7790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 Kd = 27.0 nM 7.57 Binding affinity to human BRD2 domain 1 assessed as dissociation constant by iso... 34582215
Bromodomain-containing protein 3 Kd = 37.0 nM 7.43 Binding affinity to human BRD3 domain 1 assessed as dissociation constant by iso... 34582215
Histone deacetylase 6 IC50 = 67.0 nM 7.17 Inhibition of human recombinant HDAC6 assessed as fluorescence using fluorogenic... 34582215
Bromodomain-containing protein 2 Kd = 67.0 nM 7.17 Binding affinity to human BRD2 domain 2 assessed as dissociation constant by iso... 34582215
Bromodomain-containing protein 4 Kd = 76.0 nM 7.12 Binding affinity to human BRD4 domain 1 (unknown origin) assessed as dissociatio... 34582215
Bromodomain-containing protein 3 Kd = 100.0 nM 7.0 Binding affinity to human BRD3 domain 2 assessed as dissociation constant by iso... 34582215
Bromodomain-containing protein 7 Kd = 125.0 nM 6.9 Binding affinity to human BRD7 assessed as dissociation constant by isothermal t... 34582215
Histone deacetylase 1 IC50 = 163.0 nM 6.79 Inhibition of human recombinant HDAC1 assessed as fluorescence using fluorogenic... 34582215
Histone deacetylase 3 IC50 = 296.0 nM 6.53 Inhibition of human HDAC3 assessed as target activity using fluorogenic substrat... 34582215
Histone deacetylase 2 IC50 = 534.0 nM 6.27 Inhibition of human HDAC2 assessed as target activity using fluorogenic substrat... 34582215
HL-60 IC50 = 2750.0 nM 5.56 Anticancer activity against human HL-60 cells assessed as cell growth inhibition... 34582215
TALL-1 IC50 = 2930.0 nM 5.53 Anticancer activity against human TALL-1 cells assessed as cell growth inhibitio... 34582215
HAL-01 IC50 = 5930.0 nM 5.23 Anticancer activity against human HAL-01 cells assessed as cell growth inhibitio... 34582215
K562 IC50 = 5990.0 nM 5.22 Anticancer activity against human K562 cells assessed as cell growth inhibition ... 34582215
HPBALL IC50 = 7130.0 nM 5.15 Anticancer activity against human HPBALL cells assessed as cell growth inhibitio... 34582215
REH IC50 = 7790.0 nM 5.11 Anticancer activity against human REH cells assessed as cell growth inhibition b... 34582215

Literature References

PubMed DOI Target Context # Activities
34582215 10.1021/acs.jmedchem.1c01119 Danio rerio 55
34582215 10.1021/acs.jmedchem.1c01119 HPBALL 7
34582215 10.1021/acs.jmedchem.1c01119 Histone deacetylase 3
34582215 10.1021/acs.jmedchem.1c01119 Bromodomain-containing protein 2 2
34582215 10.1021/acs.jmedchem.1c01119 TALL-1 2
34582215 10.1021/acs.jmedchem.1c01119 HL-60 2
34582215 10.1021/acs.jmedchem.1c01119 Bromodomain-containing protein 3 2
34582215 10.1021/acs.jmedchem.1c01119 MOLT-4 1
34582215 10.1021/acs.jmedchem.1c01119 Bromodomain-containing protein 4 1
34582215 10.1021/acs.jmedchem.1c01119 Histone deacetylase 6 1
34582215 10.1021/acs.jmedchem.1c01119 Histone deacetylase 1 1
34582215 10.1021/acs.jmedchem.1c01119 Bromodomain-containing protein 7 1
34582215 10.1021/acs.jmedchem.1c01119 Histone deacetylase 2 1
34582215 10.1021/acs.jmedchem.1c01119 Histone deacetylase 3 1
34582215 10.1021/acs.jmedchem.1c01119 K562 1
34582215 10.1021/acs.jmedchem.1c01119 HAL-01 1
34582215 10.1021/acs.jmedchem.1c01119 REH 1

Data from ChEMBL 36 via Core Engine