SCHEMBL3046444

SCHEMBL3046444

COC(=O)Nc1nc2c(OC)ccc(-c3csc(N4CCCC4)n3)c2s1

nearest known ligand 0.49

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.49
TP53 P04637 4/20 0.49
TSHR P16473 3/20 0.49
HPGD P15428 3/20 0.49
SMN1; SMN2 Q16637 2/20 0.49
PIK3CG P48736 1/20 0.48
ADORA2A P29274 2/20 0.47
ADORA1 P30542 2/20 0.47
MAPT P10636 5/20 0.47
HSD17B10 Q99714 2/20 0.47
KDM4E B2RXH2 1/20 0.45
AR P10275 1/20 0.43
CHRM4 P08173 1/20 0.43
POLB P06746 1/20 0.42
LMNA P02545 1/20 0.42
REV1 Q9UBZ9 1/20 0.42

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
SCHEMBL3037818 0.99 ALDH1A1 (0.51) ALDH1A1TP53TSHRHPGDSMN1; SMN2
SCHEMBL3046437 0.93 ALDH1A1 (0.44) ALDH1A1TP53TSHRHPGDSMN1; SMN2
SCHEMBL3051788 0.92 AR (0.54) SMN1; SMN2PIK3CGADORA2AADORA1MAPT
SCHEMBL3039151 0.86 ADORA2A (0.57) TP53ADORA2AADORA1MAPT
SCHEMBL3046735 0.83 CHRM4 (0.48) ALDH1A1TP53TSHRHPGDSMN1; SMN2
SCHEMBL3038896 0.83 ALDH1A1 (0.50) ALDH1A1TSHRHPGDSMN1; SMN2MAPT
SCHEMBL3046275 0.83 ALDH1A1 (0.50) ALDH1A1TSHRHPGDSMN1; SMN2MAPT
SCHEMBL3051987 0.83 SMN1; SMN2 (0.53) ALDH1A1TP53TSHRHPGDSMN1; SMN2
SCHEMBL3045685 0.82 SMN1; SMN2 (0.56) ALDH1A1TP53TSHRHPGDSMN1; SMN2
SCHEMBL3051990 0.81 SMN1; SMN2 (0.58) ALDH1A1TP53TSHRHPGDSMN1; SMN2

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 14 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-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 ALDH1A1 383/4885TP53 3005/4885TSHR 152/4885
US-20080108809-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 ALDH1A1 383/4885TP53 3005/4885TSHR 152/4885
US-20080125419-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 ALDH1A1 473/4885TP53 2921/4885TSHR 156/4885
US-20030125318-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 ALDH1A1 383/4885TP53 3005/4885TSHR 152/4885
US-20030176695-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 ALDH1A1 383/4885TP53 3005/4885TSHR 152/4885
US-20050026906-A1 Benzothiazole derivatives with actitvity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 ALDH1A1 452/4885TP53 2974/4885TSHR 399/4885
US-20100075959-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 ALDH1A1 473/4885TP53 2921/4885TSHR 156/4885
US-20020045615-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 ALDH1A1 383/4885TP53 3005/4885TSHR 152/4885

“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.