Detailed information for compound 440115

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 599.647 | Formula: C30H36F3N7O3
  • H donors: 3 H acceptors: 5 LogP: 6.54 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N(C1CCCc2c1ccc(c2)C(=O)Nc1n[nH]nn1)[C@@H]1CC[C@H](CC1)C(C)(C)C)Nc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C30H36F3N7O3/c1-29(2,3)20-8-12-22(13-9-20)40(28(42)34-21-10-14-23(15-11-21)43-30(31,32)33)25-6-4-5-18-17-19(7-16-24(18)25)26(41)35-27-36-38-39-37-27/h7,10-11,14-17,20,22,25H,4-6,8-9,12-13H2,1-3H3,(H,34,42)(H2,35,36,37,38,39,41)/t20-,22-,25?
  • InChiKey: CHYPABFSTPTACZ-DUNBPCILSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens gastric inhibitory polypeptide receptor Starlite/ChEMBL References
Homo sapiens glucagon receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c gastric inhibitory polypeptide receptor 466 aa 425 aa 24.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon receptor 477 aa 457 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis laminin 0.0336 0.2325 0.021
Brugia malayi Hemopexin family protein 0.0134 0.0132 0.0567
Onchocerca volvulus Arrow homolog 0.0302 0.1957 1
Onchocerca volvulus 0.0131 0.0093 0.0473
Brugia malayi Nematode astacin protease protein 30 0.0131 0.0093 0.0398
Loa Loa (eye worm) hypothetical protein 0.0302 0.1957 0.1957
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0365 0.2643 0.5
Loa Loa (eye worm) hypothetical protein 0.0336 0.2325 0.2325
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0336 0.2325 0.2325
Brugia malayi Matrixin family protein 0.03 0.1935 0.8325
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0415 0.319 0.1314
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0321 0.216 0.929
Schistosoma mansoni egf-like domain protein 0.0302 0.1957 0.1849
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0365 0.2643 0.0617
Loa Loa (eye worm) matrixin family protein 0.03 0.1935 0.1935
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0365 0.2643 0.0617
Brugia malayi Nematode astacin protease protein 30 0.0131 0.0093 0.0398
Onchocerca volvulus Matrilysin homolog 0.0281 0.1729 0.8839
Echinococcus multilocularis Tolloid protein 1 0.1041 1 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0415 0.319 0.1314
Loa Loa (eye worm) hypothetical protein 0.0999 0.9539 0.9539
Loa Loa (eye worm) hypothetical protein 0.0424 0.3285 0.3285
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0365 0.2643 0.0617
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0365 0.2643 0.2545
Loa Loa (eye worm) hypothetical protein 0.0365 0.2643 0.2643
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0365 0.2643 0.0617
Brugia malayi Zinc metalloproteinase toh-2 precursor 0.0131 0.0093 0.0398
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0302 0.1957 0.1957
Loa Loa (eye worm) AStacin protease 0.0651 0.5754 0.5754
Loa Loa (eye worm) DPY-31 protein 0.0131 0.0093 0.0093
Loa Loa (eye worm) matrixin family protein 0.021 0.0956 0.0956
Brugia malayi Fibulin-1 precursor 0.0336 0.2325 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0365 0.2643 1
Loa Loa (eye worm) zinc metalloproteinase toh-2 0.0131 0.0093 0.0093
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0166 0.0475 0.0348
Echinococcus multilocularis fibrillin 1 0.0336 0.2325 0.021
Loa Loa (eye worm) hypothetical protein 0.0131 0.0093 0.0093
Loa Loa (eye worm) bone morphogenetic protein 1b 0.1041 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.0475 0.0475
Loa Loa (eye worm) hypothetical protein 0.0302 0.1957 0.1957
Onchocerca volvulus Matrix metalloproteinase homolog 0.021 0.0956 0.4885
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0321 0.216 0.216
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.1041 1 1
Onchocerca volvulus 0.0134 0.0132 0.0674
Brugia malayi Calcium binding EGF domain containing protein 0.0336 0.2325 1
Brugia malayi astacin protease protein 30 0.0131 0.0093 0.0398
Brugia malayi zinc metalloproteinase toh-2 precursor 0.0131 0.0093 0.0398
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0302 0.1957 0.8416
Echinococcus granulosus laminin 0.0336 0.2325 0.021

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 0.09 uM.hr Normalized AUC in mouse at 2 mg/kg, po ChEMBL. 17126016
AUC (ADMET) = 0.09 uM.hr Normalized AUC in mouse at 2 mg/kg, po ChEMBL. 17126016
CL (ADMET) = 6.4 ml/min.kg Plasma clearance in mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17126016
CL (ADMET) = 6.4 ml/min.kg Plasma clearance in mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17126016
Cmax (ADMET) = 0.04 uM Cmax in mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17126016
Cmax (ADMET) = 0.04 uM Cmax in mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17126016
F (ADMET) = 1.4 % Bioavailability in mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17126016
F (ADMET) = 1.4 % Bioavailability in mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17126016
IC50 (binding) = 0.5 nM Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells ChEMBL. 17126016
IC50 (binding) = 0.5 nM Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells ChEMBL. 17126016
IC50 (functional) = 11 nM Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 17126016
IC50 (functional) = 11 nM Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 17126016
IC50 (binding) = 148 nM Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells ChEMBL. 17126016
IC50 (binding) = 148 nM Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells ChEMBL. 17126016
IC50 (functional) = 178 nM Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 17126016
IC50 (functional) = 178 nM Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 17126016
IC50 (functional) = 1052 nM Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 17126016
IC50 (functional) = 1052 nM Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 17126016
t1/2 (ADMET) = 8 hr Half life in mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17126016
T1/2 (ADMET) = 8 hr Half life in mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17126016
Vdss (ADMET) = 1.4 L/Kg Volume of distribution at steady state in mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17126016
Vdss (ADMET) = 1.4 L/Kg Volume of distribution at steady state in mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17126016

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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