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Compound Detail

CHEMBL5283368

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COc1ccc(C(c2c(-c3ccccc3)n(O)c3ccccc23)N2CCN(C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5283368
Phase Preclinical
Structure Type MOL
InChI Key BBAJRFXAJHAPJE-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
4.89
ALogP
5
HBA
1
HBD
40.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N3O2
MW 427.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.58

Activity Summary

IC50 4 meas. best 6.1
Ki 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-like protein 11/Bcl-2-related protein A1
CHEMBL3885524
 Ki 6.4 6.4 400.0 2
Bcl-2-like protein 11/Bcl-2-related protein A1
CHEMBL3885524
 IC50 6.1 5.975 800.0 2
Bcl-2-related protein A1
CHEMBL6044
 IC50 6.1 5.975 800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-like protein 11/Bcl-2-related protein A1 Ki = 400.0 nM 6.4 Inhibition of Bfl-1/Bim (unknown origin) assessed as inhibition constant by fluo... 34034128
Bcl-2-like protein 11/Bcl-2-related protein A1 Ki = 400.0 nM 6.4 Inhibition of BFL-1 (unknown origin)/Bim BH3 peptide (unknown origin) interactio... 38913996
Bcl-2-like protein 11/Bcl-2-related protein A1 IC50 = 800.0 nM 6.1 Inhibition of Bfl-1/Bim (unknown origin) by fluorescence polarization assay 34034128
Bcl-2-related protein A1 IC50 = 800.0 nM 6.1 Inhibition of Bfl-1 (unknown origin) incubated for 30 min by fluorescence polari... 38373466
Bcl-2-like protein 11/Bcl-2-related protein A1 IC50 = 1400.0 nM 5.85 Inhibition of Bfl-1/Bim (unknown origin) incubated for 30 mins by TR-FRET assay 34034128
Bcl-2-related protein A1 IC50 = 1400.0 nM 5.85 Inhibition of GST-tagged Bfl-1 (unknown origin) incubated for 60 min by TR-FRET ... 38373466

Literature References

PubMed DOI Target Context # Activities
34034128 10.1016/j.ejmech.2021.113539 Bcl-2-like protein 11/Bcl-2-related protein A1 3
38373466 10.1016/j.bmcl.2024.129658 Bcl-2-related protein A1 2
34034128 10.1016/j.ejmech.2021.113539 No relevant target 1
38913996 10.1021/acs.jmedchem.4c00291 Bcl-2-like protein 11/Bcl-2-related protein A1 1

Data from ChEMBL 36 via Core Engine