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Compound Detail

CHEMBL5076336

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O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCC(O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5076336
Phase Preclinical
Structure Type MOL
InChI Key CFXFHVGCTLQYSO-FQEVSTJZSA-N
5
Targets
26
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
3.96
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29F3N4O4S
MW 526.58
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.52

Activity Summary

IC50 26 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.03 6.4767 93.0 6
Unchecked
CHEMBL612545
 IC50 6.66 6.535 220.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.14 6.0017 729.0 6
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 5.71 5.6817 1945.0 6
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 5.71 5.6933 1936.0 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 11.8 ng.hr.mL-1 Rattus norvegicus
AUC 1358.0 ng.hr.mL-1 Rattus norvegicus
CL 103.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 3023.28 nM Rattus norvegicus
Cmax 3.798 nM Rattus norvegicus
F 0.4 % Mus musculus
T1/2 12.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 93.0 nM 7.03 Binding affinity recombinant human BRD4 BD1 (42 to 168 residues) expressed in Es... 34982556
Bromodomain-containing protein 4 IC50 = 96.0 nM 7.02 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 96.0 nM 7.02 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Unchecked IC50 = 220.0 nM 6.66 Antiinflammatory activity in human SAEC assessed as inhibition of Poly(I:C) indu... 34982556
Unchecked IC50 = 390.0 nM 6.41 Antiinflammatory activity in human SAEC assessed as inhibition of Poly(I:C) indu... 34982556
Bromodomain-containing protein 2 IC50 = 729.0 nM 6.14 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 2 IC50 = 729.0 nM 6.14 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 2 IC50 = 742.0 nM 6.13 Binding affinity BRD2 BD1 (unknown origin) incubated for 1 hr by TR-FRET assay 34982556
Bromodomain-containing protein 4 IC50 = 1168.0 nM 5.93 Binding affinity human BRD4 BD2 incubated for 1 hr by TR-FRET assay 34982556
Bromodomain-containing protein 4 IC50 = 1170.0 nM 5.93 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 1170.0 nM 5.93 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 2 IC50 = 1345.0 nM 5.87 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 2 IC50 = 1345.0 nM 5.87 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 2 IC50 = 1376.0 nM 5.86 Binding affinity BRD2 BD2 (unknown origin) incubated for 1 hr by TR-FRET assay 34982556
Bromodomain-containing protein 3 IC50 = 1936.0 nM 5.71 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain testis-specific protein IC50 = 1945.0 nM 5.71 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 3 IC50 = 1936.0 nM 5.71 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain testis-specific protein IC50 = 1945.0 nM 5.71 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 3 IC50 = 2018.0 nM 5.7 Binding affinity BRD3 BD2 (unknown origin) incubated for 1 hr by TR-FRET assay 34982556
Bromodomain testis-specific protein IC50 = 1987.0 nM 5.7 Binding affinity BRDT BD2 (unknown origin) incubated for 1 hr by TR-FRET assay 34982556

Literature References

PubMed DOI Target Context # Activities
34982556 10.1021/acs.jmedchem.1c01851 ADMET 8
34982556 10.1021/acs.jmedchem.1c01851 Unchecked 8
34982556 10.1021/acs.jmedchem.1c01851 Bromodomain-containing protein 4 2
34982556 10.1021/acs.jmedchem.1c01851 Bromodomain-containing protein 2 2
34982556 10.1021/acs.jmedchem.1c01851 Bromodomain-containing protein 3 2
34982556 10.1021/acs.jmedchem.1c01851 Bromodomain testis-specific protein 2
34982556 10.1021/acs.jmedchem.1c01851 CREB-binding protein 1
34982556 10.1021/acs.jmedchem.1c01851 Mus musculus 1

Data from ChEMBL 36 via Core Engine