Compound Detail
CHEMBL3287301
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O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccccc3)s1)CC2
Basic Information
| ChEMBL ID | CHEMBL3287301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMBBUSJVBYODHI-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
6.28
ALogP
8
HBA
2
HBD
104.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.21
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| MEF CHEMBL614342 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Bcl-2-like protein 2 CHEMBL4677 | Kd | 7.21 | 7.21 | 62.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Kd | 5.36 | 5.36 | 4400.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Kd | 4.84 | 4.84 | 14400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 0.2 | % | Rattus norvegicus |
| T1/2 | 3.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | IC50 | = | 1.0 | nM | 9.0 | Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by... | 24944740 |
| MEF | IC50 | = | 14.0 | nM | 7.85 | Induction of apoptosis in mouse mcl-1 deficient MEF cells assessed as cytochrome... | 24944740 |
| Bcl-2-like protein 2 | Kd | = | 62.0 | nM | 7.21 | Binding affinity to Bcl-w (unknown origin) by surface plasmon resonance assay | 24944740 |
| Apoptosis regulator Bcl-2 | Kd | = | 4400.0 | nM | 5.36 | Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay | 24944740 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Kd | = | 14400.0 | nM | 4.84 | Binding affinity to Mcl-1 (unknown origin) by surface plasmon resonance assay | 24944740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24944740 | 10.1021/ml500030p | Rattus norvegicus | 4 |
| 24944740 | 10.1021/ml500030p | Bcl-2-like protein 1 | 2 |
| 24944740 | 10.1021/ml500030p | MEF | 1 |
| 24944740 | 10.1021/ml500030p | Apoptosis regulator Bcl-2 | 1 |
| 24944740 | 10.1021/ml500030p | Bcl-2-like protein 2 | 1 |
| 24944740 | 10.1021/ml500030p | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine