Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5079885

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nnc2c(NC3CCN(CC(C)(C)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079885
Phase Preclinical
Structure Type MOL
InChI Key NGXAMXNWIHBLBN-JIMJEQGWSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

562.7
MW (Da)
3.32
ALogP
8
HBA
2
HBD
107.8
PSA (Ų)
0.47
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 C30H39FN8O2
MW 562.69
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.89

Activity Summary

IC50 8 meas. best 8.2
Kd 8 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 Kd 8.9 8.9 1.3 1
Unchecked
CHEMBL612545
 Kd 8.9 8.9 1.3 1
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 8.2 7.4417 6.3 6
ATPase family AAA domain-containing protein 2B
CHEMBL2176775
 Kd 8.1 8.1 7.9 1
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 6.9 6.8 125.9 2
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 Kd 6.8 6.8 158.5 1
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 6.7 6.7 199.5 1
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 6.7 6.7 199.5 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.0 4.85 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.259 nM 8.9 Binding affinity to human ATAD2A assessed as dissociation constant by BROMOscan ... 35133824
ATPase family AAA domain-containing protein 2 Kd = 1.259 nM 8.9 Binding affinity to ATAD2 bromodomain (981 to 1108 residues) (unknown origin) ex... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 6.31 nM 8.2 Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in ... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 7.0 nM 8.15 Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in ... 35133824
ATPase family AAA domain-containing protein 2B Kd = 7.943 nM 8.1 Binding affinity to human ATAD2B bromodomain assessed as dissociation constant b... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 50.12 nM 7.3 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 resi... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 79.43 nM 7.1 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 resi... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 100.0 nM 7.0 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 resi... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 125.89 nM 6.9 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2A BD (962 to 1119 res... 35133824
Bromodomain-containing protein 2 Kd = 125.89 nM 6.9 Binding affinity to human BRD2 bromodomain 1 assessed as dissociation constant b... 35133824
Transcription initiation factor TFIID subunit 1 Kd = 158.49 nM 6.8 Binding affinity to human TAF1 bromodomain 2 assessed as dissociation constant b... 35133824
Bromodomain-containing protein 2 Kd = 199.53 nM 6.7 Binding affinity to human BRD2 bromodomain 2 assessed as dissociation constant b... 35133824
Bromodomain-containing protein 3 Kd = 199.53 nM 6.7 Binding affinity to human BRD3 bromodomain 2 assessed as dissociation constant b... 35133824
Bromodomain testis-specific protein Kd = 199.53 nM 6.7 Binding affinity to human BRDT bromodomain 1 assessed as dissociation constant b... 35133824
Bromodomain-containing protein 4 IC50 = 10000.0 nM 5.0 Displacement of Halo-tagged Histone H3.3 from Nanoluc-BRD4 BD1/BD2 (44 to 460 re... 35133824
Bromodomain-containing protein 4 IC50 = 19952.62 nM 4.7 Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (u... 35133824

Literature References

PubMed DOI Target Context # Activities
35133824 10.1021/acs.jmedchem.1c01871 ATPase family AAA domain-containing protein 2 8
35133824 10.1021/acs.jmedchem.1c01871 Bromodomain-containing protein 4 4
35133824 10.1021/acs.jmedchem.1c01871 Bromodomain-containing protein 2 4
35133824 10.1021/acs.jmedchem.1c01871 Protein polybromo-1 3
35133824 10.1021/acs.jmedchem.1c01871 SK-BR-3 3
35133824 10.1021/acs.jmedchem.1c01871 Bromodomain testis-specific protein 3
35133824 10.1021/acs.jmedchem.1c01871 Unchecked 3
35133824 10.1021/acs.jmedchem.1c01871 Bromodomain-containing protein 3 3
35133824 10.1021/acs.jmedchem.1c01871 Bromodomain and WD repeat-containing protein 1 2
35133824 10.1021/acs.jmedchem.1c01871 Transcription initiation factor TFIID subunit 1 2
35133824 10.1021/acs.jmedchem.1c01871 ATPase family AAA domain-containing protein 2B 2
35133824 10.1021/acs.jmedchem.1c01871 Bromodomain-containing protein 9 2
35133824 10.1021/acs.jmedchem.1c01871 Chromatin remodeling regulator CECR2 2
35133824 10.1021/acs.jmedchem.1c01871 Probable global transcription activator SNF2L2 2
35133824 10.1021/acs.jmedchem.1c01871 Histone acetyltransferase p300 2
35133824 10.1021/acs.jmedchem.1c01871 Nucleosome-remodeling factor subunit BPTF 2
35133824 10.1021/acs.jmedchem.1c01871 Histone acetyltransferase KAT2B 2
35133824 10.1021/acs.jmedchem.1c01871 T47D 1
35133824 10.1021/acs.jmedchem.1c01871 Bromodomain-containing protein 7 1
35133824 10.1021/acs.jmedchem.1c01871 Peregrin 1

Data from ChEMBL 36 via Core Engine