SCHEMBL3037892

SCHEMBL3037892

COc1ccc(-c2cccc([N+](=O)[O-])c2)c2sc(N)nc12

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADORA1 P30542 1/20 0.47
▸ MGAM O43451 1/20 0.47
▸ GAA P10253 1/20 0.47
▸ SI P14410 1/20 0.47
▸ PKM P14618 1/20 0.47
▸ MGAM2 Q2M2H8 1/20 0.47
▸ AKR1C3 P42330 1/20 0.47
▸ AKR1C2 P52895 1/20 0.47
▸ KMO O15229 4/20 0.46
▸ MAPT P10636 1/20 0.45
▸ RECQL P46063 1/20 0.45
▸ RAB9A P51151 1/20 0.45
▸ MYC P01106 1/20 0.45
▸ WDR5 P61964 1/20 0.45
▸ TUBB4A P04350 1/20 0.45
▸ TUBB P07437 1/20 0.45
▸ TUBA3C P0DPH7 1/20 0.45
▸ TUBA1B P68363 1/20 0.45
▸ TUBA4A P68366 1/20 0.45
▸ TUBB4B P68371 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
SCHEMBL3037890 0.86 AKR1C3 (0.49) AKR1C3AKR1C2KMOMAPTRECQL
SCHEMBL3053214 0.82 CYP3A4 (0.50) ADORA1PKMMAPTRECQLRAB9A
SCHEMBL3047058 0.79 CYP3A4 (0.51) ADORA1GAAMAPTRAB9ATDP1
SCHEMBL3046563 0.78 FYN (0.50) ADORA1MAPTRAB9ATDP1CYP3A4
SCHEMBL5581996 0.77 AKR1C3 (0.46) ADORA1AKR1C3AKR1C2KMOMAPT
SCHEMBL3050886 0.74 NPC1 (0.50) MAPTRAB9ATDP1L3MBTL1CYP3A4
SCHEMBL6875429 0.73 TDP1 (0.56) GAAMAPTTDP1CYP3A4ILK
SCHEMBL1040556 0.73 CYP3A4 (0.47) ADORA1GAAMAPTRAB9APDE4D
SCHEMBL3058909 0.73 CYP3A4 (0.42) ADORA1TDP1CYP3A4
SCHEMBL4128905 0.72 ALDH1A1 (0.61) GAAMAPTTDP1L3MBTL1CYP3A4

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 15 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100075959-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ALANINE ALEXANDER 2010-03-25 — — US disclosed
US-20080125419-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ALANINE ALEXANDER 2008-05-29 — — US disclosed
US-20080108809-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ALANINE ALEXANDER 2008-05-08 — — US disclosed
US-7317007-B2 Benzothiazole derivatives with activity as adenosine receptor ligands HOFFMANN-LA ROCHE INC. (US) 2008-01-08 — — US disclosed
EP-1797878-A2 Benzothiazole derivatives F. Hoffmann-La Roche AG (CH) 2007-06-20 — — EP disclosed
US-20060003986-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ALANINE ALEXANDER 2006-01-05 — — US disclosed
US-6963000-B2 Benzothiazole derivatives with activity as adenosine receptor ligands HOFFMAN-LA ROCHE INC. (US) 2005-11-08 — — US disclosed
US-20050026906-A1 Benzothiazole derivatives with actitvity as adenosine receptor ligands ALANINE ALEXANDER (FR) 2005-02-03 — — US disclosed
US-6835732-B2 Modulation of the adenosine A2A receptor; cardioprotective agents; antiischemic agents; antihypoxia agents; central nervous system disorders, Alzheimer's disease, Parkinson's disease, anxiolytic agents; antidepressants; analgesics HOFFMAN-LA ROCHE INC. 2004-12-28 — — US disclosed
US-20030176695-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ALANINE ALEXANDER (FR) 2003-09-18 — — US disclosed
US-20030125318-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ALANINE ALEXANDER (FR) 2003-07-03 — — US disclosed
EP-1303272-A2 BENZOTHIAZOLE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-04-23 — — EP disclosed
US-6521754-B2 Such as N-4-methoxy-7-morpholin-4-yl-benzothiazol-2-yl)-2-methyl-isoni cotinamide HOFFMAN-LA ROCHE INC. 2003-02-18 — — US disclosed
US-20020045615-A1 Benzothiazole derivatives with activity as adenosine receptor ligands F.HOFFMANN-LA ROCHE AG (CH) 2002-04-18 — — US disclosed
WO-2001097786-A2 BENZOTHIAZOLE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2001-12-27 — — WO 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 (8 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-20060003986-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 ADORA1 2/4885MGAM 3515/4885GAA 761/4885
US-20080108809-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 ADORA1 2/4885MGAM 3515/4885GAA 761/4885
US-20080125419-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 ADORA1 2/4885MGAM 3845/4885GAA 1000/4885
US-20030125318-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 ADORA1 2/4885MGAM 3515/4885GAA 761/4885
US-20030176695-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 ADORA1 2/4885MGAM 3515/4885GAA 761/4885
US-20050026906-A1 Benzothiazole derivatives with actitvity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 ADORA1 2/4885MGAM 3136/4885GAA 1543/4885
US-20100075959-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 ADORA1 2/4885MGAM 3845/4885GAA 1000/4885
US-20020045615-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 ADORA1 2/4885MGAM 3515/4885GAA 761/4885

“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.

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