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Compound Detail

CHEMBL5086260

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C[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086260
Phase Preclinical
Structure Type MOL
InChI Key ADSUFZBNRIJHHG-DNKSNICWSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

510.5
MW (Da)
3.54
ALogP
5
HBA
2
HBD
96.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21F3N4O4
MW 510.47
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.24

Activity Summary

IC50 7 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 7.11 6.435 78.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATPase family AAA domain-containing protein 2 IC50 = 78.0 nM 7.11 Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in ... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 79.43 nM 7.1 Inhibition of GST-ATAD2 BD (981 to 1108 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-ATAD2 BD (962 to 1119 resi... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 794.33 nM 6.1 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 resi... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 794.33 nM 6.1 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 resi... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 1258.93 nM 5.9 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2A BD (962 to 1119 res... 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