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Compound Detail

CHEMBL5090369

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Cc1nnc2c(NC3CCN(CC(C)(F)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 CHEMBL5090369
Phase Preclinical
Structure Type MOL
InChI Key OAFNXIAXHDYYCH-ISJGIBHGSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

566.7
MW (Da)
3.23
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 C29H36F2N8O2
MW 566.66
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.89

Activity Summary

IC50 7 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 7.7 6.76 19.9 6
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 4.3 4.3 50118.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATPase family AAA domain-containing protein 2 IC50 = 19.95 nM 7.7 Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in ... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 22.0 nM 7.66 Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in ... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 501.19 nM 6.3 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2A BD (962 to 1119 res... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 501.19 nM 6.3 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 resi... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 501.19 nM 6.3 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 resi... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 501.19 nM 6.3 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 resi... 35133824
Bromodomain-containing protein 4 IC50 = 50118.72 nM 4.3 Displacement of Halo-tagged Histone H3.3 from Nanoluc-BRD4 BD1/BD2 (44 to 460 re... 35133824

Literature References

PubMed DOI Target Context # Activities
35133824 10.1021/acs.jmedchem.1c01871 ATPase family AAA domain-containing protein 2 7
35133824 10.1021/acs.jmedchem.1c01871 Bromodomain-containing protein 4 2
35133824 10.1021/acs.jmedchem.1c01871 No relevant target 1
35133824 10.1021/acs.jmedchem.1c01871 Unchecked 1

Data from ChEMBL 36 via Core Engine