SCHEMBL3044635

SCHEMBL3044635

Clc1ccc(C2(C3CCNCC3)CCCO2)cc1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DRD2 P14416 1/20 0.41
HTR3A P46098 1/20 0.38
SLC6A4 P31645 12/20 0.35
SLC6A2 P23975 11/20 0.35
SLC6A3 Q01959 6/20 0.35
ALDH1A1 P00352 1/20 0.33
AKT1 P31749 1/20 0.33
AKT2 P31751 1/20 0.33
AKT3 Q9Y243 1/20 0.33
KDM1A O60341 1/20 0.32
GABRA1 P14867 1/20 0.32
GABRG2 P18507 1/20 0.32
GABRB3 P28472 1/20 0.32
CHRNA1 P02708 1/20 0.32
CHRNG P07510 1/20 0.32
CHRNB1 P11230 1/20 0.32
CHRNB2 P17787 1/20 0.32
CHRNB4 P30926 1/20 0.32
CHRNA3 P32297 1/20 0.32
CHRNA4 P43681 1/20 0.32

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
SCHEMBL3058277 0.76 HSD11B1 (0.44) ALDH1A1
SCHEMBL4733567 0.75 DRD2 (0.42) DRD2HTR3ASLC6A4SLC6A2SLC6A3
SCHEMBL10875957 0.69 GRIN1 (0.42) SLC6A4SLC6A2SLC6A3CHRNA1CHRNG
SCHEMBL4238688 0.66 DRD2 (0.39) DRD2HTR3ASLC6A4SLC6A2SLC6A3
SCHEMBL9869141 0.64 SLC6A4 (0.38) DRD2SLC6A4SLC6A2SLC6A3ALDH1A1
SCHEMBL6814611 0.63 SLC6A2 (0.56) SLC6A4SLC6A2SLC6A3
SCHEMBL1764806 0.62 DRD2 (0.64) DRD2HTR3ASLC6A4SLC6A2SLC6A3
SCHEMBL7385793 0.60 OPRM1 (0.41) DRD2SLC6A4SLC6A2SLC6A3ALDH1A1
SCHEMBL14932316 0.60 SLC6A2 (0.42) DRD2SLC6A4SLC6A2SLC6A3ALDH1A1
SCHEMBL13358183 0.60 DRD2 (0.47) DRD2SLC6A4SLC6A2SLC6A3ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11420961-B2 Heterocyclic compounds HOFFMANN-LA ROCHE INC. (US) 2022-08-23 US disclosed
US-20200392125-A1 HETEROCYCLIC COMPOUNDS HOFFMANN-LA ROCHE INC. (US) 2020-12-17 US disclosed
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
CN-1234358-C Benzothiazole derivatives HOFFMANN LA ROCHE (CH) 2006-01-04 CN 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
CN-1437471-A Benzothiazole derivatives HOFFMANN LA ROCHE (CH) 2003-08-20 CN 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 (10 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 DRD2 1213/4885HTR3A 187/4885SLC6A4 292/4885
US-20080108809-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 DRD2 1213/4885HTR3A 187/4885SLC6A4 292/4885
US-20080125419-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 DRD2 1267/4885HTR3A 195/4885SLC6A4 270/4885
US-20030125318-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 DRD2 1213/4885HTR3A 187/4885SLC6A4 292/4885
US-20030176695-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 DRD2 1213/4885HTR3A 187/4885SLC6A4 292/4885
US-20050026906-A1 Benzothiazole derivatives with actitvity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 DRD2 803/4885HTR3A 97/4885SLC6A4 175/4885
US-20100075959-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 DRD2 1267/4885HTR3A 195/4885SLC6A4 270/4885
US-11420961-B2 Heterocyclic compounds LPXN, MLX, CCNY DRD2 1811/4885HTR3A 2233/4885SLC6A4 4397/4885
US-20020045615-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 DRD2 1213/4885HTR3A 187/4885SLC6A4 292/4885
US-20200392125-A1 HETEROCYCLIC COMPOUNDS LPXN, MLX, CCNY DRD2 1811/4885HTR3A 2233/4885SLC6A4 4397/4885

“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.