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Compound Detail

CHEMBL4752543

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COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=C(C)C)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752543
Phase Preclinical
Structure Type MOL
InChI Key CDERLIUJSXSXFH-UHFFFAOYSA-N
7
Targets
13
Activities
1
Assay Types
9
PK Parameters
13
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.24
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O4S
MW 358.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.09

Activity Summary

IC50 13 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.75 7.685 18.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.72 7.635 19.0 4
HL-60
CHEMBL383
 IC50 5.87 5.36 1350.0 2
HT-29
CHEMBL384
 IC50 5.32 5.14 4750.0 2
MV4-11
CHEMBL613835
 IC50 4.61 4.61 24540.0 1
WI-38
CHEMBL614391
 IC50 4.36 4.36 44070.0 1
GES1
CHEMBL4296415
 IC50 4.1 4.1 78830.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7296.0 ng.hr.mL-1 Rattus norvegicus
AUC 14384.0 ng.hr.mL-1 Rattus norvegicus
AUC 7340.0 ng.hr.mL-1 Rattus norvegicus
AUC 14600.0 ng.hr.mL-1 Rattus norvegicus
Cmax 6068.3 nM Rattus norvegicus
F 66.0 % Rattus norvegicus
T1/2 1.56 hr Rattus norvegicus
T1/2 3.59 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 IC50 = 18.0 nM 7.75 Inhibition of BRD2 BD2 (unknown origin) preincubated for 15 mins followed by pep... 32883643
Bromodomain-containing protein 4 IC50 = 19.0 nM 7.72 Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by pep... 32883643
Bromodomain-containing protein 4 IC50 = 19.0 nM 7.72 Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay 38749341
Bromodomain-containing protein 2 IC50 = 24.0 nM 7.62 Inhibition of BRD2 BD1 (unknown origin) preincubated for 15 mins followed by pep... 32883643
Bromodomain-containing protein 4 IC50 = 28.0 nM 7.55 Inhibition of BRD4 BD2 (unknown origin) preincubated for 15 mins followed by pep... 32883643
Bromodomain-containing protein 4 IC50 = 28.0 nM 7.55 Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay 38749341
HL-60 IC50 = 1350.0 nM 5.87 Antiproliferative activity against human HL60 cells incubated for 72 hrs by CCK8... 32883643
HT-29 IC50 = 4750.0 nM 5.32 Antiproliferative activity against human HT29 cells incubated for 72 hrs by MTT ... 32883643
HT-29 IC50 = 11060.0 nM 4.96 Antiproliferative activity against human HT-29 cells incubated for 72 hrs MTT as... 38749341
HL-60 IC50 = 14160.0 nM 4.85 Antiproliferative activity against human HL-60 cells incubated for 72 hrs CCK-8 ... 38749341
MV4-11 IC50 = 24540.0 nM 4.61 Antiproliferative activity against human MV4-11 cells incubated for 72 hrs CCK-8... 38749341
WI-38 IC50 = 44070.0 nM 4.36 Antiproliferative activity against human WI-38 cells incubated for 72 hrs by MTT... 32883643
GES1 IC50 = 78830.0 nM 4.1 Antiproliferative activity against human GES1 cells incubated for 72 hrs MTT ass... 38749341

Literature References

PubMed DOI Target Context # Activities
32883643 10.1016/j.ejmech.2020.112780 ADMET 11
32883643 10.1016/j.ejmech.2020.112780 HT-29 9
32883643 10.1016/j.ejmech.2020.112780 Bromodomain-containing protein 4 3
32883643 10.1016/j.ejmech.2020.112780 Unchecked 2
32883643 10.1016/j.ejmech.2020.112780 Bromodomain-containing protein 2 2
38749341 10.1016/j.bmc.2024.117752 Bromodomain-containing protein 4 2
32883643 10.1016/j.ejmech.2020.112780 HL-60 1
32883643 10.1016/j.ejmech.2020.112780 WI-38 1
38749341 10.1016/j.bmc.2024.117752 Unchecked 1
38749341 10.1016/j.bmc.2024.117752 HL-60 1
38749341 10.1016/j.bmc.2024.117752 MV4-11 1
38749341 10.1016/j.bmc.2024.117752 HT-29 1
38749341 10.1016/j.bmc.2024.117752 GES1 1

Data from ChEMBL 36 via Core Engine