Sugi Predict

Sugi Predict / Compounds / SCHEMBL4030829

SCHEMBL4030829

SCHEMBL4030829

Cc1cc(F)ccc1C1CN(C(=O)OCc2ccccc2)CCN1C(=O)Cl

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PDK1 Q15118 1/20 0.43
▸ PDK2 Q15119 1/20 0.43
▸ PDK3 Q15120 1/20 0.43
▸ PDK4 Q16654 1/20 0.43
▸ OPRK1 P41145 1/20 0.43
▸ SIGMAR1 Q99720 5/20 0.42
▸ TMEM97 Q5BJF2 4/20 0.42
▸ SMN1; SMN2 Q16637 2/20 0.42
▸ POLB P06746 1/20 0.42
▸ NPC1 O15118 1/20 0.42
▸ RAB9A P51151 1/20 0.42
▸ PTGDR2 Q9Y5Y4 2/20 0.41
▸ CYP2C19 P33261 1/20 0.40
▸ MEN1 O00255 1/20 0.40
▸ KMT2A Q03164 1/20 0.40
▸ NPSR1 Q6W5P4 1/20 0.40
▸ MMP1 P03956 1/20 0.40
▸ MMP3 P08254 1/20 0.40
▸ MMP7 P09237 1/20 0.40
▸ MMP9 P14780 1/20 0.40

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
SCHEMBL4021339 0.81 PDK1 (0.42) PDK1PDK2PDK3PDK4
SCHEMBL4473990 0.81 TACR1 (0.45) PDK1PDK2PDK3PDK4NPC1
SCHEMBL4559013 0.81 TACR1 (0.49) SIGMAR1
SCHEMBL4559014 0.81 TACR1 (0.49) SIGMAR1
SCHEMBL4023028 0.81 TACR1 (0.63) —
SCHEMBL4023770 0.80 TACR1 (0.61) SIGMAR1
SCHEMBL4024932 0.78 SMN1; SMN2 (0.43) SIGMAR1TMEM97SMN1; SMN2NPC1RAB9A
SCHEMBL4027421 0.78 SMN1; SMN2 (0.43) SIGMAR1TMEM97SMN1; SMN2NPC1RAB9A
SCHEMBL5259400 0.78 SMN1; SMN2 (0.50) SMN1; SMN2NPC1RAB9ACYP2C19
SCHEMBL4405607 0.78 SMN1; SMN2 (0.50) SMN1; SMN2NPC1RAB9ACYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7625904-B2 Methods for the treatment of sleep disorders SMITHKLINE BEECHAM CORPORATION (US) 2009-12-01 — — US disclosed
EP-1460066-B1 Piperazine compounds as Tachykinins inhibitors GLAXO GROUP LTD (GB) 2009-07-01 — — EP disclosed
US-20080249108-A1 Chemical Compounds GLAXO GROUP LIMITED (GB) 2008-10-09 — — US disclosed
EP-1454901-B1 Pharmaceutical compositions comprising tachykinins antagonists and a serotonin reuptake inhibitor. GLAXO GROUP LTD (GB) 2008-09-03 — — EP disclosed
US-7345041-B2 treatment of sleep disorders or inflammatory diseases of the bladder by administering N-benzyl-2-phenylpiperazine-1-carboxamides, e.g., 2-(S)-(4-Fluoro-2-methyl-phenyl)-piperazine-1-carboxylic acid [1-(R)-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide methansulphonate SMITHKLINE BEECHAM CORPORATION (US) 2008-03-18 — — US disclosed
US-RE39921-E1 Chemical compounds SMITHKLINE BEECHAM CORPORATION (US) 2007-11-13 — — US disclosed
US-7071196-B2 Chemical compounds SMITHKLINE BEECHAM CROPORATION (US) 2006-07-04 — — US disclosed
US-20060122192-A1 Chemical compounds GLAXO GROUP LIMITED (GB) 2006-06-08 — — US disclosed
US-6951861-B1 Chemical compounds SMITHKLINE BEECHAN CORPORATION (US) 2005-10-04 — — US disclosed
US-20040209893-A1 treatment of a condition mediated by a tachykinin including substance P and other neurokinins by administering N-benzyl-2-phenylpiperazine-1-carboxamides, e.g., 2-(4-Fluoro-2-methyl-phenyl)-piperazine-1-carboxylic Acid (3,5-bistrifuoromethyl-benzyl)-methyl-amide Hydrochloride . GLAXOSMITHKLINE LLC 2004-10-21 — — US disclosed
EP-1460066-A1 Piperazine compounds GLAXO GROUP LIMITED (GB) 2004-09-22 — — EP disclosed
EP-1454901-A1 Piperazine compounds and pharmaceutical compositions containing them. GLAXO GROUP LIMITED (GB) 2004-09-08 — — EP disclosed
EP-1218359-B1 PIPERAZINE COMPOUNDS AS TACHYKININS ANTAGONISTS GLAXO GROUP LTD (GB) 2004-07-07 — — EP disclosed
US-20040048862-A1 Chemical compounds GLAXO GROUP LIMITED (GB) 2004-03-11 — — US disclosed
US-6642240-B2 Piperazine derivatives; antagonists of tachykinins, including substance P; 2-(4-fluoro-2-methyl-phenyl)piperazine-1-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)methyl amide for example SMITHKLINE BEECHAM CORPORATION 2003-11-04 — — US disclosed
US-20030028021-A1 Chemical compounds GLAXO GROUP LIMITED (GB) 2003-02-06 — — US disclosed
EP-1218359-A2 PIPERAZINE COMPOUNDS GLAXO GROUP LIMITED (GB) 2002-07-03 — — EP disclosed
WO-2001025219-A2 PIPERAZINE COMPOUNDS GLAXO GROUP LIMITED (GB) 2001-04-12 — — 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 (5 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-20030028021-A1 Chemical compounds TACR1, TACR2, TAC3 PDK1 2538/4885PDK2 1396/4885PDK3 1876/4885
US-20060122192-A1 Chemical compounds TACR1, TACR2, TAC3 PDK1 2538/4885PDK2 1396/4885PDK3 1876/4885
US-20040048862-A1 Chemical compounds TACR1, TACR2, TAC3 PDK1 2538/4885PDK2 1396/4885PDK3 1876/4885
US-20040209893-A1 treatment of a condition mediated by a tachykinin including substance P and other neurokinins by administering N-benzyl-2-phenylpiperazine-1-carboxamides, e.g., 2-(4-Fluoro-2-methyl-phenyl)-piperazine-1-carboxylic Acid (3,5-bistrifuoromethyl-benzyl)-methyl-amide Hydrochloride . TACR1, TACR2, NPSR1 PDK1 4216/4885PDK2 3303/4885PDK3 4167/4885
US-20080249108-A1 Chemical Compounds CYP11B2, CYP11B1, CYP21A2 PDK1 1212/4885PDK2 899/4885PDK3 971/4885

“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.