Compound Detail
CHEMBL230204
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Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
Basic Information
| ChEMBL ID | CHEMBL230204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYHQSWFHKDOPJR-SFHVURJKSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
3.43
ALogP
6
HBA
4
HBD
111.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 6.28 | 6.28 | 530.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of CYP3A4 in microsomes | 17398093 |
| Insulin-like growth factor 1 receptor | IC50 | = | 530.0 | nM | 6.28 | Inhibition of human IGF1R expressed in recombinant insect cells | 17398093 |
| Insulin-like growth factor 1 receptor | IC50 | = | 530.0 | nM | 6.28 | Inhibition of human recombinant IGF1 receptor | 17317169 |
| Cytochrome P450 2D6 | IC50 | = | 560.0 | nM | 6.25 | Inhibition of CYP2D6 in microsomes | 17398093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Insulin-like growth factor 1 receptor | 1 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 1A2 | 1 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 2C19 | 1 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 3A4 | 1 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 2C9 | 1 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 2D6 | 1 |
| 17317169 | 10.1016/j.bmcl.2007.01.102 | Insulin-like growth factor 1 receptor | 1 |
| 17317169 | 10.1016/j.bmcl.2007.01.102 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine