SCHEMBL708228

SCHEMBL708228

c1ccc(NC2CCN(CCc3c[nH]c4ccccc34)CC2)cc1

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRA2A P08913 1/20 0.67
ADRA2B P18089 1/20 0.67
ADRA2C P18825 1/20 0.67
ADRA1D P25100 1/20 0.67
ADRA1A P35348 1/20 0.67
ADRA1B P35368 1/20 0.67
HTR2A P28223 1/20 0.64
HTR1A P08908 3/20 0.60
DRD2 P14416 3/20 0.58
DRD3 P35462 3/20 0.58
DRD4 P21917 2/20 0.58
DRD1 P21728 1/20 0.58
DRD5 P21918 1/20 0.58
HDAC8 Q9BY41 1/20 0.56
HDAC6 Q9UBN7 1/20 0.56
BCHE P06276 2/20 0.53
ACHE P22303 1/20 0.53
CARM1 Q86X55 1/20 0.52
PRMT6 Q96LA8 1/20 0.52
CA12 O43570 1/20 0.52

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
SCHEMBL11545434 0.85 HTR2A (0.67) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL6465788 0.84 HTR2A (0.88) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL11544611 0.83 ADRA2A (0.68) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL11474850 0.83 ADRA2A (0.74) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL9033591 0.83 DRD2 (0.56) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL24746503 0.82 HTR2A (0.74) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL11333398 0.81 DRD2 (0.76) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL11461252 0.81 ADRA2A (0.65) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL5339006 0.81 DRD2 (0.75) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL7954617 0.81 HTR2A (0.72) ADRA2AADRA2BADRA2CADRA1DADRA1A

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 49 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2144503-B9 4-(octahydro-2H-isoindol-2-yl)-1,3-oxazol-4-one as TACHYKININ RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2013-09-04 EP disclosed
EP-2144503-B1 4-(octahydro-2H-isoindol-2-yl)-1,3-oxazol-4-one as TACHYKININ RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2013-03-27 EP disclosed
US-8124633-B2 Hydroxymethyl ether hydroisoindoline tachykinin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2012-02-28 US disclosed
US-20100197724-A1 6.5 -PYRROLOPIPERIDINE TACHYKININ RECEPTOR ANTAGONISTS BAO JIANMING 2010-08-05 US disclosed
US-20100113469-A1 COMBINATION THERAPY FOR THE TREATMENT-OF LOWER URINARY TRACT SYMPTOMS MERCK & CO., INC. (US) 2010-05-06 US disclosed
US-20100105747-A1 HYDROXYMETHYL ETHER HYDROISOINDOLINE TACHYKININ RECEPTOR ANTAGONISTS VYNE THERAPEUTICS INC. (F/K/A MENLO THERAPEUTICS INC. AND SUCCESSOR-IN-INTEREST TO VYNE PHARMACEUTICALS LTD., F/K/A FOAMIX PHARMACEUTICALS LTD.) 2010-04-29 US disclosed
EP-2144503-A1 HYDROXYMETHYL ETHER HYDROISOINDOLINE TACHYKININ RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 2010-01-20 EP disclosed
EP-2141992-A1 COMBINATION THERAPY FOR THE TREATMENT-OF LOWER URINARY TRACT SYMPTOMS Merck & Co., Inc. (US) 2010-01-13 EP disclosed
WO-2008124143-A1 HYDROXYMETHYL ETHER HYDROISOINDOLINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-10-16 WO disclosed
WO-2008121268-A1 COMBINATION THERAPY FOR THE TREATMENT-OF LOWER URINARY TRACT SYMPTOMS MERCK & CO., INC. (US) 2008-10-09 WO disclosed
WO-1994011386-A1 17-ALPHA AND 17-BETA SUBSTITUTED ACYL-3-CARBOXY-3,5-DIENES AND USE IN INHIBITING 5-ALPHA-REDUCTASE SMITHKLINE BEECHAM CORPORATION (US) 1994-05-26 WO disclosed
WO-1994011385-A1 17-ALPHA-ACYL STEROIDS WHICH INHIBIT 5-ALPHA-REDUCTASE SMITHKLINE BEECHAM CORPORATION (US) 1994-05-26 WO disclosed
WO-1994011004-A1 17 SUBSTITUTED ACYL-3-CARBOXY 3,5-DIENE STEROIDALS AS 5-ALPHA-REDUCTASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 1994-05-26 WO disclosed
WO-1994000121-A1 17-ACYL-4-AZA-STEROID-3-ONE AS 5-ALPHA-REDUCTASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 1994-01-06 WO disclosed
WO-1994000125-A1 17-ALKYLKETONE STEROIDS USEFUL AS 5-α-REDUCTASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 1994-01-06 WO disclosed
WO-1993023042-A1 17α AND 17β SUBSTITUTED ACYL 4 AZA STEROIDS SMITHKLINE BEECHAM CORPORATION (US) 1993-11-25 WO disclosed
WO-1993022333-A1 17α AND 17β-SUBSTITUTED ESTRA-1,3,5(10)-TRIENE-3-CARBOXYLIC ACID SMITHKLINE BEECHAM CORPORATION (US) 1993-11-11 WO disclosed
WO-1993019758-A1 COMPOSITIONS AND METHODS FOR TREATING BENIGN PROSTATIC HYPERTROPHY SMITHKLINE BEECHAM CORPORATION (US) 1993-10-14 WO disclosed
EP-0067539-B1 SUSTAINED RELEASE PHARMACEUTICAL COMPOSITION JOHN WYETH & BROTHER LIMITED (GB) 1985-09-18 EP disclosed
EP-0154553-A2 Use of compounds for increasing plasma high density lipoprotein cholesterol JOHN WYETH & BROTHER LIMITED (GB) 1985-09-11 EP 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 (3 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-20100113469-A1 COMBINATION THERAPY FOR THE TREATMENT-OF LOWER URINARY TRACT SYMPTOMS KLK5, ADRB1, ADRB3 ADRA2A 18/4885ADRA2B 14/4885ADRA2C 21/4885
US-20100105747-A1 HYDROXYMETHYL ETHER HYDROISOINDOLINE TACHYKININ RECEPTOR ANTAGONISTS TACR1, HTR1D, TACR2 ADRA2A 254/4885ADRA2B 325/4885ADRA2C 217/4885
US-20100197724-A1 6.5 -PYRROLOPIPERIDINE TACHYKININ RECEPTOR ANTAGONISTS TACR1, TACR2, HTR1D ADRA2A 364/4885ADRA2B 549/4885ADRA2C 299/4885

“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.