SCHEMBL906036

SCHEMBL906036

C[C@@H]1CNC[C@H](C)N1C(=O)OCc1c(F)cc(OC(F)F)cc1F

nearest known ligand 0.61

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 2/20 0.61
CPS1 P31327 10/20 0.34
FPR1 P21462 1/20 0.33
FPR2 P25090 1/20 0.33
ALDH1A1 P00352 1/20 0.32
EPHX2 P34913 1/20 0.32
AGTR2 P50052 1/20 0.32
HCRTR1 O43613 1/20 0.31
HCRTR2 O43614 1/20 0.31
CHRNB2 P17787 1/20 0.31
CHRNA7 P36544 1/20 0.31
CHRNA4 P43681 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
SCHEMBL4680495 1.00 HTR2C (0.61) HTR2CCPS1FPR1FPR2ALDH1A1
Hydrochloric Acid SCHEMBL4678445 0.99 HTR2C (0.60) HTR2CCPS1FPR1FPR2ALDH1A1
Hydrochloric Acid SCHEMBL4678449 0.99 HTR2C (0.60) HTR2CCPS1FPR1FPR2ALDH1A1
SCHEMBL4680854 0.91 HTR2C (0.61) HTR2CCPS1EPHX2
SCHEMBL4680849 0.91 HTR2C (0.61) HTR2CCPS1EPHX2
SCHEMBL4678350 0.86 HTR2C (0.52) HTR2CCPS1ALDH1A1HCRTR1HCRTR2
SCHEMBL4678357 0.86 HTR2C (0.52) HTR2CCPS1ALDH1A1HCRTR1HCRTR2
Fumaric Acid SCHEMBL4678304 0.85 HTR2C (0.55) HTR2CCPS1EPHX2
Fumaric Acid SCHEMBL4678310 0.85 HTR2C (0.55) HTR2CCPS1EPHX2
SCHEMBL4681972 0.84 HTR2C (0.46) HTR2CCPS1ALDH1A1

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
EP-1343775-B1 PIPERAZINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2008-06-04 EP claimed
US-7022707-B2 Piperazine derivatives HOFFMAN-LA ROCHE INC. (US) 2006-04-04 US claimed
US-20040235859-A1 Novel piperazine derivatives ADAMS DAVID REGINALD (GB) 2004-11-25 US claimed
EP-1343775-A2 PIPERAZINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-09-17 EP claimed
US-20020143020-A1 Novel piperazine derivatives VERNALIS RESEARCH LIMITED (GB) 2002-10-03 US claimed
WO-2002048124-A2 PIPERAZINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-06-20 WO claimed
US-20110152272-A1 Treatment Of Incontinence PFIZER INC 2011-06-23 US disclosed
EP-2277513-A2 Treatment of incontinence with 5htc2 agonists Pfizer Inc. (US) 2011-01-26 EP disclosed
US-20080146583-A1 Treatment of Incontinence PFIZER INC 2008-06-19 US disclosed
EP-1343775-B1 PIPERAZINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2008-06-04 EP disclosed
US-7022707-B2 Piperazine derivatives HOFFMAN-LA ROCHE INC. (US) 2006-04-04 US disclosed
EP-1620081-A2 TREATMENT OF INCONTINENCE WITH 5HTC2 AGONISTS Pfizer Limited (GB) 2006-02-01 EP disclosed
US-20040235859-A1 Novel piperazine derivatives ADAMS DAVID REGINALD (GB) 2004-11-25 US disclosed
US-20040235856-A1 Treatment of incontinence PFIZER INC 2004-11-25 US disclosed
WO-2004096196-A2 TREATMENT OF INCONTINENCE WITH 5HTC2 AGONISTS PFIZER LIMITED (GB) 2004-11-11 WO disclosed
EP-1343775-A2 PIPERAZINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-09-17 EP disclosed
US-20020143020-A1 Novel piperazine derivatives VERNALIS RESEARCH LIMITED (GB) 2002-10-03 US disclosed
WO-2002048124-A2 PIPERAZINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-06-20 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-20040235856-A1 Treatment of incontinence HTR2C, HTR5A, ADRA2C HTR2C 1/4885CPS1 3360/4885FPR1 332/4885
US-20110152272-A1 Treatment Of Incontinence HTR2C, HTR5A, ADRA2C HTR2C 1/4885CPS1 3360/4885FPR1 332/4885
US-20020143020-A1 Novel piperazine derivatives CYP4B1, UGT1A1, CYP1B1 HTR2C 289/4885CPS1 1551/4885FPR1 1101/4885
US-20080146583-A1 Treatment of Incontinence HTR2C, HTR5A, ADRA2C HTR2C 1/4885CPS1 3360/4885FPR1 332/4885
US-20040235859-A1 Novel piperazine derivatives CYP4B1, UGT1A1, CYP1B1 HTR2C 289/4885CPS1 1551/4885FPR1 1101/4885

“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.