Compound Detail
CHEMBL5421600
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CO[C@H]1/C(F)=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CCO[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
Basic Information
| ChEMBL ID | CHEMBL5421600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILSUSGXGXIBNOR-FBRKDVJZSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
647.2
MW (Da)
5.57
ALogP
7
HBA
1
HBD
94.2
PSA (Ų)
0.43
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.66 | 9.66 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 54.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.22 | nM | 9.66 | Inhibition of terbium-labelled Mcl-1 (unknown origin)/Bim BH3 peptide (H3N-(C/Cy... | 37114951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37114951 | 10.1021/acs.jmedchem.2c01953 | ADMET | 5 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | No relevant target | 4 |
| 39171975 | 10.1021/acs.jmedchem.4c01163 | No relevant target | 2 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | Unchecked | 1 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | MOLP-8 | 1 |
Data from ChEMBL 36 via Core Engine