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Compound Detail

CHEMBL4159382

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Cc1cc(/N=N/c2ccc(S(=O)(=O)NC3CCCC3)cc2)c(N)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159382
Phase Preclinical
Structure Type MOL
InChI Key IRKMSULWLDLTIK-QZQOTICOSA-N
4
Targets
20
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
3.92
ALogP
6
HBA
3
HBD
117.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N4O3S
MW 374.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.95

Activity Summary

IC50 20 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.5 6.7525 32.0 8
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.11 5.925 772.0 4
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 5.65 5.625 2241.0 4
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 5.51 5.495 3082.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 11400.0 ng.hr.mL-1 Rattus norvegicus
AUC 104.0 ng.hr.mL-1 Rattus norvegicus
CL 14.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 96.14 nM Rattus norvegicus
T1/2 0.83 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 32.0 nM 7.5 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 32.0 nM 7.5 Inhibition of BRD4 BD2 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain-containing protein 4 IC50 = 49.0 nM 7.31 Inhibition of BRD4 BD1 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain-containing protein 4 IC50 = 49.0 nM 7.31 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 730.0 nM 6.14 Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly... 29649741
Bromodomain-containing protein 2 IC50 = 772.0 nM 6.11 Inhibition of BRD2 BD1 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain-containing protein 2 IC50 = 772.0 nM 6.11 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 790.0 nM 6.1 Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly... 29649741
Bromodomain-containing protein 4 IC50 = 810.0 nM 6.09 Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly... 29649741
Bromodomain-containing protein 4 IC50 = 860.0 nM 6.07 Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly... 29649741
Bromodomain-containing protein 2 IC50 = 1836.0 nM 5.74 Inhibition of BRD2 BD2 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain-containing protein 2 IC50 = 1836.0 nM 5.74 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 3 IC50 = 2241.0 nM 5.65 Inhibition of BRD3 BD2 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain-containing protein 3 IC50 = 2241.0 nM 5.65 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 3 IC50 = 2493.0 nM 5.6 Inhibition of BRD3 BD1 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain-containing protein 3 IC50 = 2493.0 nM 5.6 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain testis-specific protein IC50 = 3082.0 nM 5.51 Inhibition of BRDT BD2 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain testis-specific protein IC50 = 3082.0 nM 5.51 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain testis-specific protein IC50 = 3292.0 nM 5.48 Inhibition of BRDT BD1 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain testis-specific protein IC50 = 3292.0 nM 5.48 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -

Literature References

PubMed DOI Target Context # Activities
29649741 10.1016/j.ejmech.2018.04.006 Mus musculus 20
29649741 10.1016/j.ejmech.2018.04.006 Unchecked 17
29649741 10.1016/j.ejmech.2018.04.006 Bromodomain-containing protein 4 10
29649741 10.1016/j.ejmech.2018.04.006 Rattus norvegicus 6
29649741 10.1016/j.ejmech.2018.04.006 Bromodomain-containing protein 2 2
34982556 10.1021/acs.jmedchem.1c01851 Unchecked 2
29649741 10.1016/j.ejmech.2018.04.006 Bromodomain testis-specific protein 2
29649741 10.1016/j.ejmech.2018.04.006 Bromodomain-containing protein 3 2
29649741 10.1016/j.ejmech.2018.04.006 CREB-binding protein 1
29649741 10.1016/j.ejmech.2018.04.006 Adenosine receptor A2a 1
29649741 10.1016/j.ejmech.2018.04.006 Alpha-1A adrenergic receptor 1
29649741 10.1016/j.ejmech.2018.04.006 Alpha-2A adrenergic receptor 1
29649741 10.1016/j.ejmech.2018.04.006 Beta-1 adrenergic receptor 1
29649741 10.1016/j.ejmech.2018.04.006 B2 bradykinin receptor 1
29649741 10.1016/j.ejmech.2018.04.006 Cannabinoid receptor 1 1
29649741 10.1016/j.ejmech.2018.04.006 Cannabinoid receptor 2 1
29649741 10.1016/j.ejmech.2018.04.006 Cholecystokinin receptor type A 1
29649741 10.1016/j.ejmech.2018.04.006 D(1A) dopamine receptor 1
29649741 10.1016/j.ejmech.2018.04.006 D(2) dopamine receptor 1
29649741 10.1016/j.ejmech.2018.04.006 Endothelin-1 receptor 1

Data from ChEMBL 36 via Core Engine