Compound Detail
CHEMBL4167221
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NC[C@H]1CC[C@H](CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
Basic Information
| ChEMBL ID | CHEMBL4167221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRSKXOFKOCSQIF-ZEZQGNGESA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
418.6
MW (Da)
4.24
ALogP
4
HBA
2
HBD
54.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 340.0 | nM | 6.47 | Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of C... | 29456793 |
| Cytochrome P450 2C8 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of CYP2C8 (unknown origin) | 29456793 |
| Cytochrome P450 2C19 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of CYP2C19 (unknown origin) | 29456793 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 10000.0 | nM | 5.0 | Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition o... | 29456793 |
| Cytochrome P450 2D6 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC... | 29456793 |
| Cytochrome P450 3A4 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of CYP3A4 (unknown origin) using BFC as substrate | 29456793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29456793 | 10.1021/acsmedchemlett.7b00406 | ADMET | 3 |
| 29456793 | 10.1021/acsmedchemlett.7b00406 | C-X-C chemokine receptor type 4 | 1 |
| 29456793 | 10.1021/acsmedchemlett.7b00406 | Muscarinic acetylcholine receptor M3 | 1 |
| 29456793 | 10.1021/acsmedchemlett.7b00406 | No relevant target | 1 |
| 29456793 | 10.1021/acsmedchemlett.7b00406 | Cytochrome P450 2D6 | 1 |
| 29456793 | 10.1021/acsmedchemlett.7b00406 | Cytochrome P450 3A4 | 1 |
| 29456793 | 10.1021/acsmedchemlett.7b00406 | Cytochrome P450 2C8 | 1 |
| 29456793 | 10.1021/acsmedchemlett.7b00406 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine