Compound Detail
CHEMBL2043005
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Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1
Basic Information
| ChEMBL ID | CHEMBL2043005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIMHRJKSKVXMEB-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
4.86
ALogP
6
HBA
0
HBD
82.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl hydroxylase EGLN2 CHEMBL3028 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Egl nine homolog 1 CHEMBL5697 | IC50 | 8.68 | 7.3933 | 2.1 | 3 |
| Prolyl hydroxylase EGLN3 CHEMBL5705 | IC50 | 7.96 | 6.68 | 11.0 | 2 |
| Lysine-specific demethylase 4A CHEMBL5896 | IC50 | 5.33 | 5.33 | 4690.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 51.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 101.0 | nM | Rattus norvegicus |
| F | 18.0 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl hydroxylase EGLN2 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of PHD1 | 22364528 |
| Egl nine homolog 1 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cell... | 22364528 |
| Prolyl hydroxylase EGLN3 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of PHD3 | 22364528 |
| Egl nine homolog 1 | IC50 | = | 127.0 | nM | 6.9 | Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unkno... | 31057728 |
| Egl nine homolog 1 | IC50 | = | 253.0 | nM | 6.6 | Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unkno... | 31057728 |
| Prolyl hydroxylase EGLN3 | IC50 | = | 3950.0 | nM | 5.4 | Inhibition of PHD3 (unknown origin) using H1F1-alpha CODD as substrate | 31057728 |
| Lysine-specific demethylase 4A | IC50 | = | 4690.0 | nM | 5.33 | Inhibition of KDM4A (unknown origin) using H3 K9Me3 (1 to 15 residues) as substr... | 31057728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22364528 | 10.1021/jm201542d | Rattus norvegicus | 5 |
| 31057728 | 10.1039/C8MD00548F | Egl nine homolog 1 | 2 |
| 22364528 | 10.1021/jm201542d | Egl nine homolog 1 | 1 |
| 22364528 | 10.1021/jm201542d | Prolyl hydroxylase EGLN2 | 1 |
| 22364528 | 10.1021/jm201542d | Prolyl hydroxylase EGLN3 | 1 |
| 22364528 | 10.1021/jm201542d | Mus musculus | 1 |
| 31057728 | 10.1039/C8MD00548F | Prolyl hydroxylase EGLN3 | 1 |
| 31057728 | 10.1039/C8MD00548F | Unchecked | 1 |
| 31057728 | 10.1039/C8MD00548F | Lysine-specific demethylase 4A | 1 |
Data from ChEMBL 36 via Core Engine