SCHEMBL6946030

SCHEMBL6946030

CNCc1cc([N+](=O)[O-])ccc1Oc1ccc(SC)c(C)c1

nearest known ligand 0.54

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 19/20 0.54
HRH3 Q9Y5N1 5/20 0.54
SLC6A2 P23975 4/20 0.54
SLC6A3 Q01959 4/20 0.54
HTR2A P28223 8/20 0.48
KCNH2 Q12809 7/20 0.48
ALDH1A1 P00352 1/20 0.45
MAPT P10636 1/20 0.45
HTT P42858 1/20 0.45

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL6946066 0.86 SLC6A4 (0.69) SLC6A4SLC6A2SLC6A3HTR2AKCNH2
SCHEMBL7065552 0.86 SLC6A4 (0.54) SLC6A4HRH3SLC6A2SLC6A3ALDH1A1
SCHEMBL3361902 0.82 SLC6A4 (0.76) SLC6A4HRH3SLC6A2SLC6A3HTR2A
SCHEMBL7160253 0.82 SLC6A4 (0.54) SLC6A4HRH3SLC6A2SLC6A3ALDH1A1
SCHEMBL6943332 0.80 SLC6A4 (0.69) SLC6A4HRH3SLC6A2SLC6A3HTR2A
SCHEMBL6955582 0.80 SLC6A4 (0.56) SLC6A4HRH3SLC6A2SLC6A3HTR2A
SCHEMBL6153137 0.79 HTR2A (0.67) SLC6A4HTR2AKCNH2
SCHEMBL7066916 0.79 SLC6A4 (0.67) SLC6A4HRH3SLC6A2SLC6A3HTR2A
SCHEMBL6947444 0.78 SLC6A4 (0.72) SLC6A4HRH3SLC6A2SLC6A3HTR2A
SCHEMBL7206546 0.78 SLC6A4 (0.57) SLC6A4HRH3SLC6A2SLC6A3HTR2A

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8475804-B2 Compositions and methods for treatment of filovirus-mediated diseases U.S. ARMY MEDICAL RESEARCH AND MATERIAL COMMAND (US) 2013-07-02 US disclosed
US-8475804-B2 Compositions and methods for treatment of filovirus-mediated diseases U.S. ARMY MEDICAL RESEARCH AND MATERIAL COMMAND (US) 2013-07-02 US disclosed
US-20110028564-A1 COMPOSITIONS AND METHODS FOR TREATMENT OF FILOVIRUS-MEDIATED DISEASES ZALICUS INC. 2011-02-03 US disclosed
US-20100092479-A1 Compositions and methods for treatment of viral diseases COMBINATORX (SINGAPORE) PTE. LTD. (SG) 2010-04-15 US disclosed
WO-2010021681-A2 COMPOSITIONS AND METHODS FOR TREATMENT OF VIRAL DISEASES COMBINATORX (SINGAPORE) PTE. LTD. (SG) 2010-02-25 WO disclosed
US-20100009970-A1 COMPOSITIONS AND METHODS FOR TREATMENT OF VIRAL DISEASES COMBINATORX (SINGAPORE) PTE. LTD. (SG) 2010-01-14 US disclosed
US-6610747-B2 Such as 4-(2,3-dihydro-1-benzothien-5-yloxy)-3-((methylamino) methyl)-benzenesulfonamide for use as serotonin re-uptake inhibitors (SSRIs) in treatment of depression, attention deficit hyperactivity disorder, obsessive-compulsive disorder PFIZER INC. 2003-08-26 US disclosed
US-20030060456-A1 Such as 4-(2,3-dihydro-1-benzothien-5-yloxy)-3-((methylamino) methyl)-benzenesulfonamide for use as serotonin re-uptake inhibitors (SSRIs) in treatment of depression, attention deficit hyperactivity disorder, obsessive-compulsive disorder PFIZER INC. 2003-03-27 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100009970-A1 COMPOSITIONS AND METHODS FOR TREATMENT OF VIRAL DISEASES HTR1A, HTR3B, HTR3A SLC6A4 34/4885HRH3 495/4885SLC6A2 71/4885
US-20030060456-A1 Such as 4-(2,3-dihydro-1-benzothien-5-yloxy)-3-((methylamino) methyl)-benzenesulfonamide for use as serotonin re-uptake inhibitors (SSRIs) in treatment of depression, attention deficit hyperactivity disorder, obsessive-compulsive disorder HTR6, HTR2C, SLC6A3 SLC6A4 5/4885HRH3 99/4885SLC6A2 9/4885
US-20110028564-A1 COMPOSITIONS AND METHODS FOR TREATMENT OF FILOVIRUS-MEDIATED DISEASES FLNA, FLNB, PIGS SLC6A4 4537/4885HRH3 2212/4885SLC6A2 3501/4885
US-20100092479-A1 Compositions and methods for treatment of viral diseases HAVCR2, RNASE1, EIF2AK2 SLC6A4 4825/4885HRH3 3411/4885SLC6A2 4758/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.