Detailed information for compound 1826570

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 645.811 | Formula: C35H43N5O5S
  • H donors: 1 H acceptors: 4 LogP: 4.18 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)[C@@H]1C[C@@]1(Cn1c2c(C2CCCCC2)c2c1cc(cc2)C(=O)NS(=O)(=O)N(C)C)C(=O)N1C2CN(CC1C2)C
  • InChi: 1S/C35H43N5O5S/c1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)39-20-35(34(42)40-23-15-24(40)19-38(3)18-23)17-29(35)28-16-25(45-4)11-13-26(28)32(39)31(27)21-8-6-5-7-9-21/h10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41)/t23?,24?,29-,35-/m0/s1
  • InChiKey: SSVBJRBZPBDWRB-FTOUIILSSA-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 cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.2095 1 1
Leishmania major isocitrate dehydrogenase, putative 0.0254 0.117 0.1152
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2095 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.0254 0.117 0.117
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0254 0.117 0.116
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1001 0.4752 0.4741
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0254 0.117 0.116
Trypanosoma brucei isocitrate dehydrogenase, putative 0.2095 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0011 0.0011
Brugia malayi Cytochrome P450 family protein 0.0015 0.0021 0.0009
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0254 0.117 0.116
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.2095 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.1001 0.4752 0.4741
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0254 0.117 0.116
Loa Loa (eye worm) hypothetical protein 0.0039 0.0135 0.0135
Brugia malayi Probable isocitrate dehydrogenase 0.0254 0.117 0.116
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.1001 0.4752 0.4741
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0902 0.4277 0.4271
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1001 0.4752 0.4741
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2095 1 1
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.1001 0.4752 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.2095 1 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2095 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0163 0.0152
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0254 0.117 0.116
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.2095 1 1
Schistosoma mansoni unc-13 (munc13) 0.0254 0.117 0.116
Entamoeba histolytica tartrate dehydrogenase, putative 0.0254 0.117 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.2095 1 0.5
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0254 0.117 0.116
Schistosoma mansoni isocitrate dehydrogenase 0.0254 0.117 0.116
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0183 0.0172
Loa Loa (eye worm) hypothetical protein 0.1001 0.4752 0.4752
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.1001 0.4752 0.4741
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1001 0.4752 0.4741
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.1001 0.4752 0.4746
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0254 0.117 1
Brugia malayi Isocitrate dehydrogenase 0.2095 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0021 0.0021
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0183 0.0172
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.2095 1 0.5
Echinococcus multilocularis lysosomal protective protein 0.1001 0.4752 0.4746
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.2095 1 1
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0099 0.0424 0.0413
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.1001 0.4752 0.4746
Toxoplasma gondii isocitrate dehydrogenase 0.2095 1 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0163 0.0152
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0254 0.117 0.116
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2095 1 1
Echinococcus granulosus lysosomal protective protein 0.1001 0.4752 0.4746
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0021 0.0021
Brugia malayi Cytochrome P450 family protein 0.0015 0.0021 0.0009
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.1001 0.4752 0.4741
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2095 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.2095 1 1
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0254 0.117 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0163 0.0152
Echinococcus multilocularis isocitrate dehydrogenase 0.2095 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.1001 0.4752 0.4741
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0902 0.4277 0.4271
Brugia malayi Probable isocitrate dehydrogenase 0.0254 0.117 0.116
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0254 0.117 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2095 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0254 0.117 0.116
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0254 0.117 0.5
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.1001 0.4752 0.4746
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0021 0.0021
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0254 0.117 0.117
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.2095 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (ADMET) = 14 uM Inhibition of CYP3A4 in human liver microsomes using benzyloxyresorufin as substrate after 30 mins in presence of NADPH ChEMBL. 24397558
EC50 (binding) = 20 uM Inhibition of human ERG by fluorescence-based thallium flux assay ChEMBL. 24397558
EC50 (ADMET) = 25 uM Cytotoxicity against human HepG2 cells ChEMBL. 24397558
EC50 (binding) = 30 uM Inhibition of human NaV1.5 expressed in HEK293 cells by fluorescence-based thallium flux assay ChEMBL. 24397558
EC50 (ADMET) > 40 uM Inhibition of CYP2D6 in human liver microsomes after 30 mins in presence of NADPH ChEMBL. 24397558
EC50 (ADMET) > 40 uM Inhibition of CYP2C19 in human liver microsomes after 30 mins in presence of NADPH ChEMBL. 24397558
EC50 (ADMET) > 40 uM Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH ChEMBL. 24397558
EC50 (ADMET) > 40 uM Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH ChEMBL. 24397558
EC50 (binding) > 50 uM Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay ChEMBL. 24397558

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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