SCHEMBL4359750

SCHEMBL4359750

C1=C(c2cc3ccccc3s2)CCNC1

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.50
HTR2C P28335 8/20 0.49
APP P05067 2/20 0.41
QDPR P09417 2/20 0.40
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40
MAPT P10636 1/20 0.40
DRD2 P14416 1/20 0.40
ALOX15 P16050 1/20 0.40
HSD17B10 Q99714 1/20 0.40
CHRM2 P08172 1/20 0.38
CHRM4 P08173 1/20 0.38
CHRM5 P08912 1/20 0.38
CHRM1 P11229 1/20 0.38
CHRM3 P20309 1/20 0.38

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
Hydrochloric Acid SCHEMBL8321976 0.98 HTR2C (0.51) SIGMAR1HTR2CAPPQDPRKDM4E
SCHEMBL5756400 0.81 HTR6 (0.44) SIGMAR1HTR2CQDPRDRD2
SCHEMBL5758301 0.81 HTR6 (0.44) SIGMAR1HTR2CQDPRDRD2
SCHEMBL7864911 0.81 SIGMAR1 (0.51) SIGMAR1HTR2CQDPRMAPT
SCHEMBL7867297 0.81 SIGMAR1 (0.51) SIGMAR1HTR2CQDPRMAPT
SCHEMBL5760127 0.78 HTR2C (0.43) SIGMAR1HTR2CQDPRKDM4EALDH1A1
SCHEMBL7859769 0.77 HTR6 (0.37) SIGMAR1HTR2CQDPR
SCHEMBL6312469 0.77 HTR6 (0.49) HTR2CQDPRKDM4EALDH1A1MAPT
SCHEMBL8819038 0.77 SIGMAR1 (0.41) SIGMAR1HTR2CQDPRKDM4EALDH1A1
SCHEMBL7867866 0.77 HTR2C (0.48) SIGMAR1HTR2CQDPRKDM4EALDH1A1

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-20090182011-A1 Chimeric Nitrate Esters and Use of the Same in a Treatment for Depression UNIVERSITY OF ILLINOIS CHICAGO (US) 2009-07-16 US disclosed
US-20090182011-A1 Chimeric Nitrate Esters and Use of the Same in a Treatment for Depression UNIVERSITY OF ILLINOIS CHICAGO (US) 2009-07-16 US disclosed
US-20090042895-A1 Antidepressant Piperidine Derivatives of Heterocycle-Fused Benzodioxans WYETH (US) 2009-02-12 US disclosed
US-7479500-B2 Antidepressant piperidine derivatives of heterocyclefused benzodioxans WYETH (US) 2009-01-20 US disclosed
US-20050228009-A1 Antidepressant piperidine derivatives of heterocyclefused benzodioxans WYETH (US) 2005-10-13 US disclosed
US-6939877-B2 Antidepressant piperidine derivatives of heterocycle-fused benzodioxans WYETH (US) 2005-09-06 US disclosed
EP-1537120-A1 ANTIDEPRESSANT PIPERIDINE DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXANS Wyeth, A Corporation of the State of Delaware (US) 2005-06-08 EP disclosed
US-20040147523-A1 Antidepressant piperidine derivatives of heterocycle-fused benzodioxans WYETH 2004-07-29 US disclosed
WO-2004024733-A1 ANTIDEPRESSANT PIPERIDINE DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXANS WYETH (US) 2004-03-25 WO disclosed
EP-0687267-B1 PYRROLO-PYRIDINE DERIVATIVES AS LIGANDS OF DOPAMINE RECEPTOR MERCK SHARP & DOHME (GB) 1999-09-01 EP disclosed
US-5700809-A Pyrrolo-pyridine derivatives MERCK SHARP & DOHME, LTD. (GB) 1997-12-23 US disclosed
EP-0689535-A1 BENZIMIDAZOLE DERIVATIVES MERCK SHARP & DOHME LTD. (GB) 1996-01-03 EP disclosed
EP-0687267-A1 PYRROLO-PYRIDINE DERIVATIVES MERCK SHARP & DOHME LTD. (GB) 1995-12-20 EP disclosed
WO-1994020459-A2 PYRROLO-PYRIDINE DERIVATIVES AS DOPAMINE RECEPTOR LIGANDS MERCK SHARP & DOHME LIMITED (GB) 1994-09-15 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 (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-20090182011-A1 Chimeric Nitrate Esters and Use of the Same in a Treatment for Depression GAP43, NOS2, NOS1 SIGMAR1 834/4885HTR2C 1117/4885APP 1495/4885
US-20050228009-A1 Antidepressant piperidine derivatives of heterocyclefused benzodioxans HTR5A, OPRD1, DRD2 SIGMAR1 431/4885HTR2C 10/4885APP 2752/4885
US-20040147523-A1 Antidepressant piperidine derivatives of heterocycle-fused benzodioxans HTR5A, OPRD1, CRH SIGMAR1 342/4885HTR2C 10/4885APP 2424/4885
US-20090042895-A1 Antidepressant Piperidine Derivatives of Heterocycle-Fused Benzodioxans HTR5A, OPRD1, CRH SIGMAR1 358/4885HTR2C 6/4885APP 2514/4885

“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.