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Compound Detail

CHEMBL5084290

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Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCNCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084290
Phase Preclinical
Structure Type MOL
InChI Key ULDFEUPLPPWJDA-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
7.17
ALogP
6
HBA
1
HBD
64.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30F3N5O
MW 521.59
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.89

Activity Summary

IC50 7 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.92 6.4133 12.0 3
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.55 5.85 280.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 6.0 5.06 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 12.0 nM 7.92 Inhibition of His9-tagged BRD4-BD1 (unknown origin) using Ac-SGRGK(Ac)GGK(Ac)GLG... 36262390
Bromodomain-containing protein 2 IC50 = 280.0 nM 6.55 Inhibition of BRD2-BD1 (unknown origin) measured by AlphaScreen assay 36262390
Bromodomain-containing protein 4 IC50 = 300.0 nM 6.52 Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy as... 35007061
Bromodomain-containing protein 3 IC50 = 1000.0 nM 6.0 Inhibition of BRD3-BD1 (unknown origin) measured by AlphaScreen assay 36262390
Bromodomain-containing protein 2 IC50 = 7100.0 nM 5.15 Inhibition of BRD2-BD2 (unknown origin) measured by AlphaScreen assay 36262390
Bromodomain-containing protein 4 IC50 = 16000.0 nM 4.8 Inhibition of BRD4-BD2 (unknown origin) measured by AlphaScreen assay 36262390
Bromodomain-containing protein 3 IC50 = 75000.0 nM 4.12 Inhibition of BRD3-BD2 (unknown origin) measured by AlphaScreen assay 36262390

Literature References

PubMed DOI Target Context # Activities
36262390 10.1021/acsmedchemlett.2c00300 Unchecked 5
36262390 10.1021/acsmedchemlett.2c00300 Bromodomain-containing protein 4 4
36262390 10.1021/acsmedchemlett.2c00300 Bromodomain-containing protein 3 2
36262390 10.1021/acsmedchemlett.2c00300 Bromodomain-containing protein 2 2
35007061 10.1021/acs.jmedchem.1c01779 Bromodomain-containing protein 4 1
35007061 10.1021/acs.jmedchem.1c01779 Bromodomain testis-specific protein 1
35007061 10.1021/acs.jmedchem.1c01779 Bromodomain-containing protein 2 1

Data from ChEMBL 36 via Core Engine