Compound Detail
CHEMBL4635331
HTL-0022562 Phase I
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Phase I
Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
Basic Information
| ChEMBL ID | CHEMBL4635331 |
| Name | HTL-0022562 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | LIPVCPUZWNTQHV-SAIUNTKASA-N |
2
Targets
6
Activities
2
Assay Types
26
PK Parameters
20
Publications
4
Known Names
Molecular Properties
763.9
MW (Da)
3.06
ALogP
10
HBA
5
HBD
189.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
Ki 5 meas. best 10.5
EC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | Ki | 10.5 | 10.47 | 0.0 | 4 |
| Mas-related G-protein coupled receptor member X2 CHEMBL5849 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1285.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 81.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 4207.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 123.0 | % | Rattus norvegicus |
| F | 68.0 | % | Macaca fascicularis |
| F | 117.0 | % | Macaca fascicularis |
| F | 100.0 | % | Rattus norvegicus |
| F | 68.0 | % | Macaca mulatta |
| F | 90.0 | % | Homo sapiens |
| Fu | 0.64 | - | Homo sapiens |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 5.0 | hr | Canis lupus familiaris |
| T1/2 | 5.0 | hr | Macaca fascicularis |
| T1/2 | 5.0 | hr | Homo sapiens |
| T1/2 | 4.7 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Canis lupus familiaris |
| T1/2 | 5.3 | hr | Macaca fascicularis |
| T1/2 | 2.6 | hr | Rattus norvegicus |
| T1/2 | 3.5 | hr | Macaca fascicularis |
| T1/2 | 3.6 | hr | Macaca fascicularis |
| Tmax | 0.7 | hr | Rattus norvegicus |
| Tmax | 0.8 | hr | Macaca fascicularis |
| Tmax | 0.8 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 0.03162 | nM | 10.5 | Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf... | 32558564 |
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 0.032 | nM | 10.49 | Radioligand Binding Assay: Human CGRP receptors expressed (consisting of CRLR an... | - |
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 0.032 | nM | 10.49 | Radioligand binding assay: Radioligand binding assay. Human CGRP receptors expre... | - |
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 0.04 | nM | 10.4 | Inhibition of human CLR/RAMP1 | 32058712 |
| Mas-related G-protein coupled receptor member X2 | EC50 | = | 900.0 | nM | 6.05 | Agonist activity at MRGPX2 (unknown origin) | 32558564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32558564 | 10.1021/acs.jmedchem.0c01003 | ADMET | 36 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | No relevant target | 9 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Unchecked | 5 |
| 32058712 | 10.1021/acs.jmedchem.9b01810 | ADMET | 4 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | 2 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Mas-related G-protein coupled receptor member X2 | 2 |
| 32058712 | 10.1021/acs.jmedchem.9b01810 | Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Cytochrome P450 1A2 | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Cytochrome P450 2C9 | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Cytochrome P450 2C8 | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Cytochrome P450 2D6 | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Cytochrome P450 2C19 | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Cytochrome P450 3A4 | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Muscarinic acetylcholine receptor M2 | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Amylin receptor AMY2; CALCR/RAMP2 | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Amylin receptor AMY1, CALCR/RAMP1 | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Aryl hydrocarbon receptor | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Calcitonin-gene-related peptide receptor; CALCRL/RAMP1 | 1 |
Data from ChEMBL 36 via Core Engine