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Compound Detail

CHEMBL5795641

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O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@@H]2CN2CCOCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5795641
Phase Preclinical
Structure Type MOL
InChI Key ZPMULUKHFNMJPF-HXUWFJFHSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

512.5
MW (Da)
3.83
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.61
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27F3N4O4S
MW 512.55
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.83

Activity Summary

IC50 16 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.03 6.505 93.0 4
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.08 5.985 824.0 4
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 5.73 5.68 1863.0 4
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 5.7 5.67 2014.0 4

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 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 93.0 nM 7.03 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 2 IC50 = 824.0 nM 6.08 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 2 IC50 = 824.0 nM 6.08 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 1050.0 nM 5.98 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 1050.0 nM 5.98 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 2 IC50 = 1276.0 nM 5.89 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 2 IC50 = 1276.0 nM 5.89 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain testis-specific protein IC50 = 1863.0 nM 5.73 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain testis-specific protein IC50 = 1863.0 nM 5.73 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 3 IC50 = 2014.0 nM 5.7 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 3 IC50 = 2014.0 nM 5.7 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 3 IC50 = 2265.0 nM 5.64 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 3 IC50 = 2265.0 nM 5.64 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain testis-specific protein IC50 = 2349.0 nM 5.63 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain testis-specific protein IC50 = 2349.0 nM 5.63 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -

Data from ChEMBL 36 via Core Engine