Detailed information for compound 1642099

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 574.709 | Formula: C32H35FN4O3S
  • H donors: 2 H acceptors: 6 LogP: 4.78 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)Cc4cnn(c4C=C1CC3)c1ccc(cc1)F)CC[C@]2(O)C(=O)CSc1ncccn1
  • InChi: 1S/C32H35FN4O3S/c1-30-15-19-17-36-37(22-7-5-21(33)6-8-22)25(19)14-20(30)4-9-23-24-10-11-32(40,31(24,2)16-26(38)28(23)30)27(39)18-41-29-34-12-3-13-35-29/h3,5-8,12-14,17,23-24,26,28,38,40H,4,9-11,15-16,18H2,1-2H3/t23-,24-,26-,28+,30-,31-,32-/m0/s1
  • InChiKey: MNVJNEXCTBZQER-RQXSESNRSA-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
Rattus norvegicus Glucocorticoid receptor Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.034 0.2765 0.5
Trypanosoma cruzi cytochrome P450, putative 0.1182 1 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.034 0.2765 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.034 0.2765 0.5
Echinococcus multilocularis 0.034 0.2765 1
Trypanosoma cruzi cytochrome P450, putative 0.1182 1 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.034 0.2765 0.5
Echinococcus granulosus cytochrome P450 2K1 0.034 0.2765 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.034 0.2765 0.5
Onchocerca volvulus 0.0018 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.034 0.2765 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.034 0.2765 0.5
Mycobacterium leprae putative cytochrome p450 0.034 0.2765 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0018 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.1182 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0018 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.1182 1 1
Loa Loa (eye worm) hypothetical protein 0.0842 0.7078 0.7078
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.034 0.2765 0.5
Trypanosoma brucei cytochrome P450, putative 0.1182 1 1
Loa Loa (eye worm) cytochrome P450 0.034 0.2765 0.2765
Schistosoma mansoni hypothetical protein 0.034 0.2765 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.034 0.2765 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.034 0.2765 0.2765
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.034 0.2765 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.034 0.2765 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.034 0.2765 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.034 0.2765 0.5
Brugia malayi Cytochrome P450 family protein 0.1182 1 1
Leishmania major cytochrome p450-like protein 0.1182 1 1
Brugia malayi cytochrome P450 0.034 0.2765 0.2765
Loa Loa (eye worm) cytochrome P450 family protein 0.1182 1 1
Brugia malayi Cytochrome P450 family protein 0.034 0.2765 0.2765
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.034 0.2765 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.034 0.2765 0.5
Mycobacterium leprae Conserved hypothetical protein 0.034 0.2765 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.034 0.2765 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.034 0.2765 0.5
Schistosoma mansoni cytochrome P450 0.034 0.2765 1
Brugia malayi Cytochrome P450 family protein 0.034 0.2765 0.2765
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.034 0.2765 0.5
Loa Loa (eye worm) CYP4Cod1 0.1182 1 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.034 0.2765 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.034 0.2765 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0018 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.034 0.2765 0.5

Activities

Activity type Activity value Assay description Source Reference
Efficacy (ADMET) = 66 % Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase relative to control ChEMBL. 22465636
Efficacy (ADMET) = 72 % Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase relative to control ChEMBL. 22465636
Efficacy (binding) = 99 % Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production relative to control ChEMBL. 22465636
IC50 (binding) = 0.6 nM Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production ChEMBL. 22465636
IC50 (ADMET) = 14.3 nM Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine aminotransferase ChEMBL. 22465636
IC50 (ADMET) = 37.7 nM Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase ChEMBL. 22465636

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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