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Compound Detail

CHEMBL106708

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O=C(O)c1ccc(-c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106708
Phase Preclinical
Structure Type MOL
InChI Key LXWNTLBMNCXRQN-UHFFFAOYSA-N
3
Targets
12
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

216.2
MW (Da)
3.19
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9FO2
MW 216.21
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.68

Activity Summary

Kd 9 meas. best 3.52
IC50 2 meas. best 3.3
Ki 1 meas. best 3.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 3.55 3.55 280000.0 1
Bcl-2-like protein 1
CHEMBL4625
 Kd 3.52 3.52 300000.0 1
Bcl2-associated agonist of cell death
CHEMBL3817
 Kd 3.4 3.4 400000.0 1
Unchecked
CHEMBL612545
 IC50 3.3 3.3 504000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 280000.0 nM 3.55 Inhibition of Escherichia coli DNA polymerase 3 beta assessed as inhibition of 5... 24592885
Bcl-2-like protein 1 Kd = 300000.0 nM 3.52 Binding affinity to BCL-XL (unknown origin) by 15N HSQC NMR analysis 30769242
Bcl2-associated agonist of cell death Kd = 400000.0 nM 3.4 Binding affinity to BH3 binding groove of BclXL 18457385
Unchecked IC50 = 504000.0 nM 3.3 Inhibition of Escherichia coli DNA polymerase 3 beta assessed as inhibition of 5... 24592885

Literature References

PubMed DOI Target Context # Activities
31606346 10.1016/j.bmcl.2019.126682 Bcl-2-like protein 1 3
24592885 10.1021/jm500122r Unchecked 3
20870405 10.1016/j.bmcl.2010.09.033 Apoptosis regulator Bcl-2 2
24592885 10.1021/jm500122r Escherichia coli 1
38290426 10.1021/acs.jmedchem.3c02389 Unchecked 1
26154240 10.1016/j.bmc.2015.06.042 Curvularia lunata 1
26154240 10.1016/j.bmc.2015.06.042 Aspergillus niger 1
26154240 10.1016/j.bmc.2015.06.042 Pleurotus ostreatus 1
25797160 10.1016/j.bmc.2015.02.060 Bcl-2-like protein 1 1
24592885 10.1021/jm500122r No relevant target 1
24592885 10.1021/jm500122r Staphylococcus aureus 1
24592885 10.1021/jm500122r Bacillus subtilis 1
24592885 10.1021/jm500122r Acinetobacter baylyi 1
10978192 10.1021/jm000164q Human papillomavirus 1
21413808 10.1021/jm1013693 Apoptosis regulator Bcl-2 1
21797225 10.1021/jm200826s Bcl-2-like protein 1 1
18457385 10.1021/jm8000373 Bcl2-associated agonist of cell death 1
9379433 10.1021/jm9703404 Regulatory protein E2 1
14711308 10.1021/jm030347n Transthyretin 1
10978192 10.1021/jm000164q Vascular endothelial growth factor A, long form 1

Data from ChEMBL 36 via Core Engine