SCHEMBL905985

SCHEMBL905985

C[C@@H]1CNCc2cc3cccc(C#N)c3n21

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 8/20 0.36
HTR2A P28223 6/20 0.36
CASP1 P29466 2/20 0.32
L3MBTL1 Q9Y468 2/20 0.32
MEN1 O00255 1/20 0.32
LMNA P02545 1/20 0.32
CYP1A2 P05177 1/20 0.32
MAPT P10636 1/20 0.32
CYP2C9 P11712 1/20 0.32
MAPK1 P28482 1/20 0.32
CYP2C19 P33261 1/20 0.32
HBB P68871 1/20 0.32
KMT2A Q03164 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
HTR2B P41595 4/20 0.32
ALOX15 P16050 1/20 0.30
TSHR P16473 1/20 0.30
CASP7 P55210 1/20 0.30
PNMT P11086 1/20 0.30
KDM4E B2RXH2 2/20 0.30

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
SCHEMBL905988 1.00 HTR2C (0.36) HTR2CHTR2ACASP1L3MBTL1MEN1
Hydrochloric Acid SCHEMBL4041271 0.99 HTR2C (0.35) HTR2CHTR2ACASP1L3MBTL1MEN1
Hydrochloric Acid SCHEMBL4042954 0.99 HTR2C (0.35) HTR2CHTR2ACASP1L3MBTL1MEN1
SCHEMBL905839 0.82 HTR2C (0.38) HTR2CHTR2ACYP1A2HTR2B
SCHEMBL905838 0.82 HTR2C (0.38) HTR2CHTR2ACYP1A2HTR2B
SCHEMBL4042851 0.81 HTR2C (0.37) HTR2CHTR2A
SCHEMBL4044581 0.81 HTR2C (0.37) HTR2CHTR2A
SCHEMBL4044164 0.81 HTR2C (0.37) HTR2CHTR2A
SCHEMBL4046875 0.81 HTR2C (0.37) HTR2CHTR2A
Hydrochloric Acid SCHEMBL4049292 0.80 HTR2C (0.36) HTR2CHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1370561-B1 TETRAHYDRO-PYRAZINO[1,2-A]INDOLES FOR THE TREATMENT OF CENTRAL NERVOUS DISORDERS HOFFMANN LA ROCHE (CH) 2009-02-11 EP claimed
US-6844345-B2 Piperazine derivatives HOFFMAN-LA ROCHE INC. (US) 2005-01-18 US claimed
US-20020169163-A1 Piperazine derivatives HOFFMAN-LA ROCHE INC. 2002-11-14 US 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
EP-1370561-B1 TETRAHYDRO-PYRAZINO[1,2-A]INDOLES FOR THE TREATMENT OF CENTRAL NERVOUS DISORDERS HOFFMANN LA ROCHE (CH) 2009-02-11 EP disclosed
US-20080146583-A1 Treatment of Incontinence PFIZER INC 2008-06-19 US disclosed
EP-1620081-A2 TREATMENT OF INCONTINENCE WITH 5HTC2 AGONISTS Pfizer Limited (GB) 2006-02-01 EP disclosed
US-6844345-B2 Piperazine derivatives HOFFMAN-LA ROCHE INC. (US) 2005-01-18 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-1370561-A2 TETRAHYDRO-PYRAZINO[1,2-A]INDOLES FOR THE TREATMENT OF CENTRAL NERVOUS DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2003-12-17 EP disclosed
US-20020169163-A1 Piperazine derivatives HOFFMAN-LA ROCHE INC. 2002-11-14 US disclosed
WO-2002072584-A2 TETRAHYDRO-PYRAZINO (1,2-A) INDOLES FOR THE TREATMENT OF CENTRAL NERVOUS DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2002-09-19 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 (4 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 1/4885HTR2A 6/4885CASP1 4847/4885
US-20110152272-A1 Treatment Of Incontinence HTR2C, HTR5A, ADRA2C HTR2C 1/4885HTR2A 6/4885CASP1 4847/4885
US-20080146583-A1 Treatment of Incontinence HTR2C, HTR5A, ADRA2C HTR2C 1/4885HTR2A 6/4885CASP1 4847/4885
US-20020169163-A1 Piperazine derivatives GPR119, SLC5A2, DPP4 HTR2C 158/4885HTR2A 140/4885CASP1 977/4885

“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.