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SCHEMBL3397090

SCHEMBL3397090

COc1cccc(CCN(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)c1

nearest known ligand 0.62

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 2/20 0.62
▸ GAA P10253 1/20 0.62
▸ BMP1 P13497 2/20 0.61
▸ TP53 P04637 2/20 0.61
▸ CA12 O43570 2/20 0.58
▸ CA1 P00915 2/20 0.58
▸ CA2 P00918 2/20 0.58
▸ CA4 P22748 2/20 0.58
▸ CA9 Q16790 2/20 0.58
▸ TAS2R14 Q9NYV8 5/20 0.56
▸ MEN1 O00255 1/20 0.54
▸ KMT2A Q03164 1/20 0.54
▸ CNR2 P34972 1/20 0.53
▸ KEAP1 Q14145 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
SCHEMBL7886751 0.88 BMP1 (0.58) ALDH1A1GAABMP1TP53CA12
SCHEMBL19213975 0.85 ALDH1A1 (0.56) ALDH1A1GAATP53CA12CA1
SCHEMBL22469193 0.84 CNR2 (0.72) ALDH1A1GAATP53TAS2R14MEN1
SCHEMBL16794377 0.84 KMT2A (0.56) ALDH1A1GAATP53CA12CA1
SCHEMBL15424350 0.83 BMP1 (0.57) ALDH1A1GAABMP1TP53CA12
SCHEMBL22451561 0.82 TAS2R14 (0.64) BMP1CA12CA1CA2CA4
SCHEMBL3398503 0.81 BMP1 (0.52) ALDH1A1BMP1TP53CA12CA1
SCHEMBL13069327 0.81 KEAP1 (0.54) ALDH1A1BMP1TP53CA12CA1
SCHEMBL3811847 0.79 BMP1 (0.50) ALDH1A1BMP1TP53CA12CA1
SCHEMBL3398501 0.79 BMP1 (0.50) ALDH1A1BMP1TP53CA12CA1

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 17 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180250308-A1 NR2B SELECTIVE NMDA-RECEPTOR ANTAGONISTS FOR TREATMENT OF IMMUNE-MEDIATED INFLAMMATORY DISEASES WESTFALISCHE WILHELMS-UNIVERSITAT MUNSTER (DE) 2018-09-06 — — US disclosed
US-20170224852-A1 BENZAZEPIN-1-OL-DERIVED PET LIGANDS WITH HIGH IN VIVO NMDA SPECIFICITY WESTFAELISCHE WILHELMS-UNIVERSITAET (DE) 2017-08-10 — — US disclosed
EP-2246331-A1 NR2B-selective NMDA-receptor antagonists Westfälische Wilhelms-Universität Münster (DE) 2010-11-03 — — EP disclosed
EP-2246331-A1 NR2B-selective NMDA-receptor antagonists Westfälische Wilhelms-Universität Münster (DE) 2010-11-03 — — EP disclosed
WO-2010122134-A1 NR2B-SELECTIVE NMDA-RECEPTOR ANTAGONISTS Westfälische Wilhelms Universität Münster (DE) 2010-10-28 — — WO disclosed
EP-1409468-B9 GUANIDINOBENZAMIDES AS MC4-R AGONISTS NOVARTIS VACCINES & DIAGNOSTIC (US) 2009-07-29 — — EP disclosed
EP-1409468-B1 GUANIDINOBENZAMIDES AS MC4-R AGONISTS NOVARTIS VACCINES & DIAGNOSTIC (US) 2008-11-12 — — EP disclosed
US-6995269-B2 Guanidinobenzamides CHIRON CORPORATION (US) 2006-02-07 — — US disclosed
US-20050124652-A1 Guanidino compounds BOYCE RUSTUM (US) 2005-06-09 — — US disclosed
EP-1478626-A2 GUANIDINO COMPOUNDS CHIRON CORPORATION (US) 2004-11-24 — — EP disclosed
EP-1409468-A2 GUANIDINOBENZAMIDES AS MC4-R AGONISTS CHIRON CORPORATION (US) 2004-04-21 — — EP disclosed
US-6638927-B2 Melanocortin-4 receptor (MC4-R) agonists; treating obesity or diabetes; 4-((N-cyclohexyl-3,5-dimethyl-piperazine-1-carboximidoyl)-amino)-N-(2-(2,4 -dichlorophenyl) -ethyl)-benzamide for example CHIRON CORPORATION 2003-10-28 — — US disclosed
US-20030199499-A1 Novel guanidinobenzamides CHIRON CORPORATION 2003-10-23 — — US disclosed
US-20030195187-A1 Guanidino compounds CHIRON CORPORATION 2003-10-16 — — US disclosed
WO-2003066597-A2 GUANIDINO COMPOUNDS CHIRON CORPORATION (US) 2003-08-14 — — WO disclosed
US-20020137939-A1 Melanocortin-4 receptor (MC4-R) agonists; treating obesity or diabetes; 4-((N-cyclohexyl-3,5-dimethyl-piperazine-1-carboximidoyl)-amino)-N-(2-(2,4 -dichlorophenyl)-ethyl)-benzamide for example CHIRON CORPORATION 2002-09-26 — — US disclosed
WO-2002018327-A2 GUANIDINOBENZAMIDES AS MC4-R AGONISTS CHIRON CORPORATION (US) 2002-03-07 — — 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 (6 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-20030195187-A1 Guanidino compounds MC4R, MC2R, GPR4 ALDH1A1 4235/4885GAA 1675/4885BMP1 2841/4885
US-20030199499-A1 Novel guanidinobenzamides GUCY1B2, GPR119, GUCY1B1 ALDH1A1 1371/4885GAA 73/4885BMP1 2805/4885
US-20180250308-A1 NR2B SELECTIVE NMDA-RECEPTOR ANTAGONISTS FOR TREATMENT OF IMMUNE-MEDIATED INFLAMMATORY DISEASES GRIN1, GRIN2B, GRIN3B ALDH1A1 2771/4885GAA 4109/4885BMP1 3594/4885
US-20050124652-A1 Guanidino compounds MC4R, MC2R, GPR4 ALDH1A1 4235/4885GAA 1675/4885BMP1 2841/4885
US-20020137939-A1 Melanocortin-4 receptor (MC4-R) agonists; treating obesity or diabetes; 4-((N-cyclohexyl-3,5-dimethyl-piperazine-1-carboximidoyl)-amino)-N-(2-(2,4 -dichlorophenyl)-ethyl)-benzamide for example MC4R, MC5R, MC3R ALDH1A1 2079/4885GAA 3057/4885BMP1 1791/4885
US-20170224852-A1 BENZAZEPIN-1-OL-DERIVED PET LIGANDS WITH HIGH IN VIVO NMDA SPECIFICITY OPRK1, GRIN1, OPRL1 ALDH1A1 926/4885GAA 1719/4885BMP1 634/4885

“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.