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Compound Detail

CHEMBL5274024

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Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274024
Phase Preclinical
Structure Type MOL
InChI Key KPWWFNXRLAAREN-UHFFFAOYSA-N
12
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
4.14
ALogP
6
HBA
0
HBD
58.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24F3N3O3
MW 435.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.09

Activity Summary

Kd 21 meas. best 8.64
IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 8.64 8.5467 2.3 3
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 8.51 8.055 3.1 2
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 8.49 8.2733 3.2 3
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.19 8.1533 6.5 3
CREB-binding protein
CHEMBL5747
 Kd 7.72 7.68 19.0 2
Histone acetyltransferase p300
CHEMBL3784
 Kd 7.6 7.555 25.0 2
Chromatin remodeling regulator CECR2
CHEMBL3108639
 Kd 7.42 7.42 38.0 1
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 7.19 7.19 64.0 1
Peregrin
CHEMBL3132741
 Kd 7.0 7.0 100.0 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 Kd 6.96 6.96 110.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.85 6.85 140.0 2
Bromodomain adjacent to zinc finger domain protein 2A
CHEMBL3108642
 Kd 6.85 6.85 140.0 1
Bromodomain adjacent to zinc finger domain protein 2B
CHEMBL1741220
 Kd 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 Kd = 2.3 nM 8.64 Affinity Biochemical interaction: (BROMOscan assay) EUB0002282a BRD3 -
Bromodomain-containing protein 3 Kd = 2.9 nM 8.54 Affinity Biochemical interaction: (BROMOscan assay) EUB0002282a BRD3 -
Bromodomain testis-specific protein Kd = 3.1 nM 8.51 Affinity Biochemical interaction: (BROMOscan assay) EUB0002282a BRDT -
Bromodomain-containing protein 2 Kd = 3.2 nM 8.49 Affinity Biochemical interaction: (BROMOscan assay) EUB0002282a BRD2 -
Bromodomain-containing protein 3 Kd = 3.5 nM 8.46 Binding affinity BRD3 (unknown origin) assessed as dissociation constant 34107385
Bromodomain-containing protein 2 Kd = 5.2 nM 8.28 Affinity Biochemical interaction: (BROMOscan assay) EUB0002282a BRD2 -
Bromodomain-containing protein 4 Kd = 6.5 nM 8.19 Affinity Biochemical interaction: (AlphaLISA) EUB0002282a BRD4 -
Bromodomain-containing protein 4 Kd = 7.1 nM 8.15 Binding affinity BRD4 (unknown origin) assessed as dissociation constant 34107385
Bromodomain-containing protein 4 Kd = 7.6 nM 8.12 Affinity Biochemical interaction: (AlphaLISA) EUB0002282a BRD4 -
Bromodomain-containing protein 2 Kd = 9.0 nM 8.05 Binding affinity BRD2 (unknown origin) assessed as dissociation constant 34107385
CREB-binding protein Kd = 19.0 nM 7.72 Binding affinity to CBP (unknown origin) assessed as dissociation constant 34107385
CREB-binding protein Kd = 23.0 nM 7.64 Selectivity interaction (BROMOscan (Eurofins)) EUB0002282a CREBBP -
Histone acetyltransferase p300 Kd = 25.0 nM 7.6 Selectivity interaction (BROMOscan (Eurofins)) EUB0002282a EP300 -
Bromodomain testis-specific protein Kd = 25.0 nM 7.6 Selectivity interaction (BROMOscan (Eurofins)) EUB0002282a BRDT -
Histone acetyltransferase p300 Kd = 31.0 nM 7.51 Binding affinity to EP300 (unknown origin) assessed as dissociation constant 34107385
Chromatin remodeling regulator CECR2 Kd = 38.0 nM 7.42 Selectivity interaction (BROMOscan (Eurofins)) EUB0002282a CECR2 -
Bromodomain-containing protein 9 Kd = 64.0 nM 7.19 Selectivity interaction (BROMOscan (Eurofins)) EUB0002282a BRD9 -
Peregrin Kd = 100.0 nM 7.0 Selectivity interaction (BROMOscan (Eurofins)) EUB0002282a BRPF1 -
Transcription initiation factor TFIID subunit 1 Kd = 110.0 nM 6.96 Selectivity interaction (BROMOscan (Eurofins)) EUB0002282a TAF1 -
Bromodomain adjacent to zinc finger domain protein 2A Kd = 140.0 nM 6.85 Selectivity interaction (BROMOscan (Eurofins)) EUB0002282a BAZ2A -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5723035 Bromodomain-containing protein 4 2
- 10.6019/CHEMBL5723035 Bromodomain-containing protein 3 2
- 10.6019/CHEMBL5723035 Bromodomain-containing protein 2 2
- 10.6019/CHEMBL5715260 Peregrin 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5715260 Histone acetyltransferase p300 1
- 10.6019/CHEMBL5715260 CREB-binding protein 1
- 10.6019/CHEMBL5715260 Chromatin remodeling regulator CECR2 1
34107385 10.1016/j.ejmech.2021.113588 Bromodomain-containing protein 2 1
- 10.6019/CHEMBL5715260 Bromodomain-containing protein 9 1
- 10.6019/CHEMBL5715260 Bromodomain adjacent to zinc finger domain protein 2B 1
- 10.6019/CHEMBL5715260 Bromodomain adjacent to zinc finger domain protein 2A 1
- 10.6019/CHEMBL5715260 Transcription initiation factor TFIID subunit 1 1
- 10.6019/CHEMBL5715260 Bromodomain testis-specific protein 1
34107385 10.1016/j.ejmech.2021.113588 CREB-binding protein 1
34107385 10.1016/j.ejmech.2021.113588 Histone acetyltransferase p300 1
34107385 10.1016/j.ejmech.2021.113588 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine