SCHEMBL342243

SCHEMBL342243

c1ccc(-c2cc3nnc(-c4ccccc4)n3nc2OCc2ncn(CCN3CCCC3)n2)cc1

nearest known ligand 0.56

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
GABRG2 P18507 16/20 0.56
GABRB3 P28472 16/20 0.56
GABRA1 P14867 15/20 0.56
GABRA3 P34903 15/20 0.56
GABRA2 P47869 14/20 0.56
GABRA5 P31644 10/20 0.49
DRD2 P14416 1/20 0.35
DRD3 P35462 1/20 0.35
MAPK1 P28482 1/20 0.35
HSD17B10 Q99714 1/20 0.35

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
SCHEMBL340909 0.93 GABRA1 (0.54) GABRG2GABRB3GABRA1GABRA3GABRA2
SCHEMBL341570 0.92 GABRG2 (0.53) GABRG2GABRB3GABRA1GABRA3GABRA2
SCHEMBL341419 0.86 GABRA1 (0.62) GABRG2GABRB3GABRA1GABRA3GABRA2
SCHEMBL339763 0.86 GABRG2 (0.60) GABRG2GABRB3GABRA1GABRA3GABRA2
SCHEMBL6995618 0.84 GABRG2 (0.62) GABRG2GABRB3GABRA1GABRA3GABRA2
SCHEMBL342439 0.84 GABRA1 (0.58) GABRG2GABRB3GABRA1GABRA3GABRA2
SCHEMBL342240 0.83 GABRG2 (0.61) GABRG2GABRB3GABRA1GABRA3GABRA2
SCHEMBL339263 0.82 GABRA1 (0.66) GABRG2GABRB3GABRA1GABRA3GABRA2
SCHEMBL341306 0.82 GABRG2 (0.59) GABRG2GABRB3GABRA1GABRA3GABRA2
SCHEMBL341154 0.80 GABRA1 (0.74) GABRG2GABRB3GABRA1GABRA3GABRA2

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
EP-0915875-B1 SUBSTITUTED TRIAZOLO-PYRIDAZINE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS MERCK SHARP & DOHME (GB) 2003-04-09 EP claimed
US-6255305-B1 PSYCHOLOGICAL DISORDERS MERCK SHARP & DOHME LIMITED (GB) 2001-07-03 US claimed
US-6174886-B1 TREATMENT AND/OR PREVENTION OF PSYCHOTIC DISORDERS INCLUDING SCHIZOPHRENIA WITH REDUCED SEDATION; SELECTIVE LIGANDS FOR GAMMA-AMINOBUTYRIC ACID A RECEPTORS, IN PARTICULAR HAVING HIGH AFFINITY FOR THE ALPHA2 AND/OR ALPHA3 SUBUNIT MERCK SHARP & DOHME LTD. (GB) 2001-01-16 US claimed
WO-1999025353-A1 THERAPEUTIC USES OF TRIAZOLO-PYRIDAZINE DERIVATIVES MERCK SHARP & DOHME LIMITED (GB) 1999-05-27 WO claimed
US-20120122874-A1 COMBINATION OF A SEDATIVE AND A NEUROTRANSMITTER MODULATOR, AND METHODS FOR TREATING DEPRESSION Sunovion Inc. (US) 2012-05-17 US disclosed
US-8097625-B2 Combination of sedative and a neurotransmitter modulator, and methods for improving sleep quality and treating depression SUNOVION PHARMACEUTICALS INC. (US) 2012-01-17 US disclosed
EP-2343073-A2 Combination of a sedative and a neurotransmitter modulator, and methods for improving sleep quality and treating depression Sepracor Inc. (US) 2011-07-13 EP disclosed
US-20070299055-A1 COMBINATION OF SEDATIVE AND A NEUROTRANSMITTER MODULATOR, AND METHODS FOR IMPROVING SLEEP QUALITY AND TREATING DEPRESSION SEPRACOR INC. (US) 2007-12-27 US disclosed
US-20050215521-A1 Modafinil combination therapy for improving sleep quality SEPRACOR INC. 2005-09-29 US disclosed
US-20050164987-A1 Melatonin combination therapy for improving sleep quality SEPRACOR INC. 2005-07-28 US disclosed
EP-0915875-B1 SUBSTITUTED TRIAZOLO-PYRIDAZINE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS MERCK SHARP & DOHME (GB) 2003-04-09 EP disclosed
US-6399608-B1 FLUOXETINE, PAROXETINE OR SERTRALINE WITH 1,2,4-TRIAZOLO (4,3-B)PYRIDAZINE DERIVATIVE; NONSEDATING ANXIOLYTIC MODULATOR OF BENZODIAZEPINE BINDING SITE OF GAMMA AMINO-BUTYRIC ACID RECEPTOR; CENTRAL NERVOUS SYSTEM MERCK SHARP & DOHME LTD. (GB) 2002-06-04 US disclosed
US-6255305-B1 PSYCHOLOGICAL DISORDERS MERCK SHARP & DOHME LIMITED (GB) 2001-07-03 US disclosed
US-6174886-B1 TREATMENT AND/OR PREVENTION OF PSYCHOTIC DISORDERS INCLUDING SCHIZOPHRENIA WITH REDUCED SEDATION; SELECTIVE LIGANDS FOR GAMMA-AMINOBUTYRIC ACID A RECEPTORS, IN PARTICULAR HAVING HIGH AFFINITY FOR THE ALPHA2 AND/OR ALPHA3 SUBUNIT MERCK SHARP & DOHME LTD. (GB) 2001-01-16 US disclosed
US-6110915-A Antiemetic use of triazolo-pyridazine derivatives MERCK & CO., INC. (US) 2000-08-29 US disclosed
US-6107296-A Neuroprotective use of triazolo-pyridazine derivatives MERCK SHARP & DOHME, LTD. (GB) 2000-08-22 US disclosed
US-6063783-A Analgesic use of triazolo-pyridazine derivatives MERCK SHARP & DOHME LTD. (GB) 2000-05-16 US disclosed
US-6046196-A Antispastic use of triazolo-pyridazine derivatives MERCK SHARP & DOHME LTD. (GB) 2000-04-04 US disclosed
WO-1999025353-A1 THERAPEUTIC USES OF TRIAZOLO-PYRIDAZINE DERIVATIVES MERCK SHARP & DOHME LIMITED (GB) 1999-05-27 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 (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-20070299055-A1 COMBINATION OF SEDATIVE AND A NEUROTRANSMITTER MODULATOR, AND METHODS FOR IMPROVING SLEEP QUALITY AND TREATING DEPRESSION HTR2A, HTR5A, HTR2C GABRG2 94/4885GABRB3 100/4885GABRA1 54/4885
US-20120122874-A1 COMBINATION OF A SEDATIVE AND A NEUROTRANSMITTER MODULATOR, AND METHODS FOR TREATING DEPRESSION HTR2A, HTR5A, HTR2C GABRG2 97/4885GABRB3 85/4885GABRA1 46/4885
US-20050164987-A1 Melatonin combination therapy for improving sleep quality MTNR1A, MTNR1B, CRY1 GABRG2 509/4885GABRB3 578/4885GABRA1 150/4885
US-20050215521-A1 Modafinil combination therapy for improving sleep quality HCRTR2, HCRTR1, MTNR1A GABRG2 478/4885GABRB3 386/4885GABRA1 220/4885

“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.