| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.008636 | 7 |
|
651.705 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C32H42N7O6P/c1-22(2)44-31(40)26(17-24-11-7-5-8-12-24)37-46(42,21-43-16-15-39-20-36-28-29(33)34-19-35-30(28)39)38-27(32(41)45-23(3)4)18-25-13-9-6-10-14-25/h5-14,19-20,22-23,26-27H,15-18,21H2,1-4H3,(H2,33,34,35)(H2,37,38,42)/t26-,27-/m0/s1 |
| InChI Key | PURQZJJURBDRQH-SVBPBHIXSA-N |
| SMILES | CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cnc2c(N)ncnc21)N[C@@H](Cc1ccccc1)C(=O)OC(C)C |
| Molecular Formula | C32H42N7O6P |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Unmatch
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| Calculated Properties | ||
|---|---|---|
| logP | 3.881 | Computed by RDKit |
| Heavy Atom Count | 46 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 17 | Computed by RDKit |
| Topological Polar Surface Area | 172.580 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Unchecked | IC50 | = | 150.0 | nM | Inhibition of Bordetella pertussis ACT exposed to mouse J774.A1 cells assessed as inhibition of ACT-induced cAMP accumulation cells pretreated for 5 hrs measured after 30 mins followed by enzyme addition by immunoassay | CHEMBL4823269 |
| J774.A1 | Activity | = | 93.0 | % | Cytotoxicity against mouse J774.A1 cells assessed as reduction in cell viability at 10 uM measured after 5 hrs by Cell TiterGlo Luminescent assay relative to control | CHEMBL4823269 |
| Brain adenylate cyclase 1 | Activity | = | 64.0 | % | Inhibition of human AC1 expressed in HEK293 cells assessed as remaining activity by measuring cAMP level at 30 uM relative to control | CHEMBL4823269 |
| Adenylate cyclase type II | Activity | = | 200.0 | % | Inhibition of human AC2 expressed in HEK293 cells assessed as remaining activity by measuring cAMP level at 30 uM relative to control | CHEMBL4823269 |
| Adenylate cyclase type III | Activity | = | 99.0 | % | Inhibition of human AC3 expressed in HEK293 cells assessed as remaining activity by measuring cAMP level at 30 uM relative to control | CHEMBL4823269 |