Compound Detail
CHEMBL4799861
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CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccnc(-c4ccc(C(=O)O)cc4)c3)CC1)O2
Basic Information
| ChEMBL ID | CHEMBL4799861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIAQCQHMUMHZHV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
4.04
ALogP
7
HBA
1
HBD
114.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 CHEMBL4829 | IC50 | 6.72 | 6.71 | 190.0 | 2 |
| Acetyl-CoA carboxylase 1 CHEMBL3351 | IC50 | 6.0 | 5.98 | 1000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetyl-CoA carboxylase 2 | IC50 | = | 190.0 | nM | 6.72 | Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for... | 32809824 |
| Acetyl-CoA carboxylase 2 | IC50 | = | 199.53 | nM | 6.7 | Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for... | 32809824 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for... | 32809824 |
| Acetyl-CoA carboxylase 1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for... | 32809824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32809824 | 10.1021/acs.jmedchem.0c00640 | Acetyl-CoA carboxylase 2 | 2 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | Acetyl-CoA carboxylase 1 | 2 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | Unchecked | 1 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | No relevant target | 1 |
| 32809824 | 10.1021/acs.jmedchem.0c00640 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine