Compound Detail
CHEMBL3342191
A-1107969 Enter ChEMBL ID:
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O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
Basic Information
| ChEMBL ID | CHEMBL3342191 |
| Name | A-1107969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUSCDMYCFSINPV-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
674.8
MW (Da)
6.02
ALogP
12
HBA
2
HBD
148.2
PSA (Ų)
0.19
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.57
Ki 3 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 7.91 | 7.205 | 12.4 | 2 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 5.42 | 5.42 | 3780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 12.4 | nM | 7.91 | Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay | 25313317 |
| Apoptosis regulator Bcl-2 | Ki | = | 90.0 | nM | 7.05 | Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay | 25313317 |
| Bcl-2-like protein 1 | IC50 | = | 270.0 | nM | 6.57 | Time-resolved fluorescence energy transfer (TR-FRET) with BCL2L1 | - |
| Bcl-2-like protein 1 | Ki | = | 320.0 | nM | 6.5 | Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human... | 25313317 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 2000.0 | nM | 5.7 | Time-resolved fluorescence energy transfer (TR-FRET) with MCL1 | - |
| Apoptosis regulator Bcl-2 | IC50 | = | 3780.0 | nM | 5.42 | Time-resolved fluorescence energy transfer (TR-FRET) with BCL2 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25313317 | 10.1021/ml5001867 | Bcl-2-like protein 1 | 3 |
| - | 10.6019/CHEMBL4507311 | GABA-A receptor; anion channel | 2 |
| - | 10.6019/CHEMBL4507311 | Glutamate NMDA receptor | 2 |
| - | 10.6019/CHEMBL4507311 | Voltage-gated L-type calcium channel | 2 |
| - | 10.6019/CHEMBL4507311 | Adenosine receptor A2a | 1 |
| - | 10.6019/CHEMBL4507311 | Beta-2 adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4507311 | Beta-1 adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4507311 | Alpha-2A adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4507311 | Alpha-1B adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4507311 | Alpha-1A adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4507311 | Adenosine receptor A3 | 1 |
| - | 10.6019/CHEMBL4507311 | Adenosine receptor A2b | 1 |
| - | 10.6019/CHEMBL4507311 | MOLT-4 | 1 |
| - | 10.6019/CHEMBL4507311 | Sodium/potassium-transporting ATPase | 1 |
| - | 10.6019/CHEMBL4507311 | Amine oxidase [flavin-containing] B | 1 |
| - | 10.6019/CHEMBL4507311 | Acetylcholinesterase | 1 |
| - | 10.6019/CHEMBL4507311 | Angiotensin-converting enzyme | 1 |
| - | 10.6019/CHEMBL4507311 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| - | 10.6019/CHEMBL4507311 | Prostaglandin G/H synthase 2 | 1 |
| - | 10.6019/CHEMBL4507311 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine