SCHEMBL2646554

SCHEMBL2646554

CC(Oc1nn2c(-c3ccccc3F)nnc2cc1C1(C)CCC1)c1nc[nH]n1

nearest known ligand 0.39

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
GABRG2 P18507 9/20 0.39
GABRB3 P28472 9/20 0.39
GABRA3 P34903 9/20 0.39
GABRA1 P14867 4/20 0.39
GABRA5 P31644 4/20 0.39
GABRA2 P47869 3/20 0.39
HSD11B1 P28845 1/20 0.31

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
SCHEMBL341627 0.98 GABRG2 (0.39) GABRG2GABRB3GABRA3GABRA1GABRA5
SCHEMBL6768905 0.94 GABRG2 (0.40) GABRG2GABRB3GABRA3GABRA1GABRA5
SCHEMBL6768844 0.93 GABRA1 (0.38) GABRG2GABRB3GABRA3GABRA1GABRA5
SCHEMBL341951 0.89 GABRG2 (0.36) GABRG2GABRB3GABRA3GABRA1GABRA5
SCHEMBL6773657 0.88 GABRG2 (0.35) GABRG2GABRB3GABRA3GABRA1GABRA5
SCHEMBL340914 0.88 GABRA1 (0.39) GABRG2GABRB3GABRA3GABRA1GABRA5
SCHEMBL342633 0.86 GABRA1 (0.39) GABRG2GABRB3GABRA3GABRA1GABRA5
SCHEMBL7865949 0.86 GABRA1 (0.36) GABRG2GABRB3GABRA3GABRA1GABRA5
SCHEMBL342118 0.84 GABRA1 (0.40) GABRG2GABRB3GABRA3GABRA1GABRA5
SCHEMBL341480 0.83 GABRG2 (0.54) GABRG2GABRB3GABRA3GABRA1GABRA5

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-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
US-6063783-A Analgesic use of triazolo-pyridazine derivatives MERCK SHARP & DOHME LTD. (GB) 2000-05-16 US claimed
US-6046196-A Antispastic use of triazolo-pyridazine derivatives MERCK SHARP & DOHME LTD. (GB) 2000-04-04 US claimed
EP-0915875-A2 SUBSTITUTED TRIAZOLO-PYRIDAZINE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS MERCK SHARP & DOHME LTD. (GB) 1999-05-19 EP claimed
WO-1998004559-A2 SUBSTITUTED TRIAZOLO-PYRIDAZINE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS MERCK SHARP & DOHME LIMITED (GB) 1998-02-05 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-20050176680-A1 Eszopiclone stimulates GABA receptors, and serotonin reuptake inhibitor (citalopram), norepinephrine reuptake inhibitor (desipramine), 5-HT2A modulator, or dopamine reuptake inhibitor (amineptine) SEPRACOR, INC. (US) 2005-08-11 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
EP-0915875-A2 SUBSTITUTED TRIAZOLO-PYRIDAZINE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS MERCK SHARP & DOHME LTD. (GB) 1999-05-19 EP disclosed
WO-1998004559-A2 SUBSTITUTED TRIAZOLO-PYRIDAZINE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS MERCK SHARP & DOHME LIMITED (GB) 1998-02-05 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 (2 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-20050176680-A1 Eszopiclone stimulates GABA receptors, and serotonin reuptake inhibitor (citalopram), norepinephrine reuptake inhibitor (desipramine), 5-HT2A modulator, or dopamine reuptake inhibitor (amineptine) HTR2A, HTR2C, HTR5A GABRG2 167/4885GABRB3 133/4885GABRA3 89/4885
US-20120122874-A1 COMBINATION OF A SEDATIVE AND A NEUROTRANSMITTER MODULATOR, AND METHODS FOR TREATING DEPRESSION HTR2A, HTR5A, HTR2C GABRG2 97/4885GABRB3 85/4885GABRA3 55/4885

“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.