SCHEMBL687601

SCHEMBL687601

[CH2]SCCCc1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS1 P29475 1/20 0.52
CA2 P00918 1/20 0.48
SIGMAR1 Q99720 3/20 0.48
MAOA P21397 1/20 0.48
MAOB P27338 2/20 0.46
HTR2A P28223 1/20 0.46
IDO1 P14902 1/20 0.45
HDAC3 O15379 1/20 0.45
MAPK1 P28482 1/20 0.45
ADRA1A P35348 1/20 0.45
HDAC4 P56524 1/20 0.45
SLC6A3 Q01959 1/20 0.45
HDAC1 Q13547 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
HDAC7 Q8WUI4 1/20 0.45
HDAC2 Q92769 1/20 0.45
HDAC10 Q969S8 1/20 0.45
HDAC11 Q96DB2 1/20 0.45
HDAC8 Q9BY41 1/20 0.45
HDAC6 Q9UBN7 1/20 0.45

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
SCHEMBL1145861 0.95 MAOA (0.54) NOS1SIGMAR1MAOAMAOBHTR2A
SCHEMBL273439 0.87 CYP1A2 (0.50) NOS1CA2SIGMAR1MAOAMAOB
SCHEMBL10983964 0.81 NOS1 (0.52) NOS1CA2SIGMAR1MAOAMAOB
SCHEMBL779766 0.80 NOS1 (0.55) NOS1CA2SIGMAR1MAOAMAOB
SCHEMBL577035 0.80 CA2 (0.62) NOS1CA2SIGMAR1MAOAMAOB
SCHEMBL5979562 0.79 CA2 (0.51) NOS1CA2SIGMAR1MAOAMAOB
SCHEMBL775567 0.78 CYP1A2 (0.58) NOS1CA2SIGMAR1MAOAMAOB
SCHEMBL775359 0.78 MAOA (0.56) NOS1SIGMAR1MAOAMAOBHTR2A
SCHEMBL5976054 0.77 CA2 (0.55) NOS1CA2SIGMAR1MAOAMAOB
Ethylene SCHEMBL28122343 0.76 MAOA (0.67) SIGMAR1MAOAMAOBHTR2AIDO1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5861428-A ALLEVIATION OF OSTEOARTHRITIS, RHEUMATOID ARTHRITIS, SEPTIC ARTHRITIS, PERIODONTAL DISEASE, CORNEAL ULCERATION, PROTEINURIA, ANEURYSMAL AORTIC DISEASE, DYSTROPHOBIC EPIDERMOLYSIS BULLOSA, INFLAMMATION, OSTEOPENIAS, TEMPERO BAYER CORPORATION (US) 1999-01-19 US claimed
EP-1189881-B2 PROPANOIC ACID DERIVATIVES THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS ENCYSIVE PHARMACEUTICALS INC (US) 2013-01-23 EP disclosed
EP-1203766-B1 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors ENCYSIVE PHARMACEUTICALS INC (US) 2012-02-29 EP disclosed
US-7888374-B2 Inhibitors of c-jun N-terminal kinases ABBOTT LABORATORIES (US) 2011-02-15 US disclosed
US-7812038-B2 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors ENCYSIVE PHARMACEUTICALS, INC. (US) 2010-10-12 US disclosed
EP-1079825-B1 COMPOUNDS THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS ENCYSIVE PHARMACEUTICALS INC (US) 2010-07-21 EP disclosed
EP-2200989-A1 ISOQUINOLINYL AND ISOINDOLINYL DERIVATIVES AS HISTAMINE-3 ANTAGONISTS Wyeth a Corporation of the State of Delaware (US) 2010-06-30 EP disclosed
EP-1567505-A4 COMBINATION PRODUCTS WITH CARBOXYLIC ACID DERIVATIVES THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS AND OTHER THERAPEUTIC COMPOUNDS SCHERING CORP (US) 2009-07-01 EP disclosed
WO-2009036144-A1 ISOQUINOLINYL AND ISOINDOLINYL DERIVATIVES AS HISTAMINE-3 ANTAGONISTS WYETH (US) 2009-03-19 WO disclosed
US-20090069300-A1 ISOQUINOLINYL AND ISOINDOLINYL DERIVATIVES AS HISTAMINE-3 ANTAGONISTS WYETH (US) 2009-03-12 US disclosed
EP-1203766-A2 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors TEXAS BIOTECHNOLOGY CORPORATION (US) 2002-05-08 EP disclosed
EP-1189881-A1 PROPANOIC ACID DERIVATIVES THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS TEXAS BIOTECHNOLOGY CORPORATION (US) 2002-03-27 EP disclosed
EP-1176956-A1 CARBOXYLIC ACID DERIVATIVES THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS TEXAS BIOTECHNOLOGY CORPORATION (US) 2002-02-06 EP disclosed
EP-1079825-A2 COMPOUNDS THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS TEXAS BIOTECHNOLOGY CORPORATION (US) 2001-03-07 EP disclosed
WO-2000067746-A1 CARBOXYLIC ACID DERIVATIVES THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS TEXAS BIOTECHNOLOGY CORPORATION (US) 2000-11-16 WO disclosed
WO-2000068188-A1 PROPANOIC ACID DERIVATIVES THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS TEXAS BIOTECHNOLOGY CORPORATION (US) 2000-11-16 WO disclosed
US-6096773-A INHIBITOR OF BINDING OF INTEGRIN TO ITS RECEPTORS, SUCH AS (VASCULAR CELL ADHESION MOLECULE-1) AND FIBRONECTIN AND USEFUL FOR CONTROLLING THE DISEASES INDUCED BY BINDING TEXAS BIOTECHNOLOGY CORPORATION, INC. (US) 2000-08-01 US disclosed
WO-1999052493-A2 COMPOUNDS THAT INHIBIT THE BINDING OF INTEGRINS TO THEIR RECEPTORS TEXAS BIOTECHNOLOGY CORPORATION (US) 1999-10-21 WO disclosed
US-5886024-A ENZYME INHIBITOR FOR TREATING ARTHRITIS, RHEUMATOID ARTHRITIS, SEPTIC ARTHRITIS, PERIODONTAL DISEASE, CORNEAL ULCERATION, PROTEINURIA, ANEURYSMAL AORTIC DISEASE, DYSTROPHOBIC EPIDERMOLYSIS BULLOSA BAYER CORPORATION (US) 1999-03-23 US disclosed
US-5886043-A ANTIARTHRITIC AGENTS, ANTITUMOR AGENTS, ANTIINFLAMMATORY AGENTS BAYER CORPORATION (US) 1999-03-23 US 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 (1 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-20090069300-A1 ISOQUINOLINYL AND ISOINDOLINYL DERIVATIVES AS HISTAMINE-3 ANTAGONISTS HRH4, HRH3, HRH2 NOS1 3046/4885CA2 2443/4885SIGMAR1 352/4885

“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.