SCHEMBL4043284

SCHEMBL4043284

OC[C@@H]1CNCc2cc3ccc(C(F)(F)F)cc3n21

nearest known ligand 0.36

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.36
SCN9A Q15858 1/20 0.34
CHRNB2 P17787 2/20 0.34
CHRNA4 P43681 2/20 0.34
CHRNB4 P30926 1/20 0.34
CHRNA3 P32297 1/20 0.34
RORC P51449 1/20 0.34
KIF11 P52732 1/20 0.33
HTR7 P34969 2/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
HTR2C P28335 3/20 0.33
HTR1D P28221 1/20 0.32
ALDH1A1 P00352 2/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
PDE2A O00408 1/20 0.32
SOS1 Q07889 1/20 0.32
CCR2 P41597 1/20 0.32
MITF O75030 1/20 0.32
KDM4E B2RXH2 1/20 0.32

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
SCHEMBL4043286 1.00 KCNH2 (0.36) KCNH2SCN9ACHRNB2CHRNA4CHRNB4
SCHEMBL4043789 0.81 HTR2A (0.42) KCNH2CHRNB2CHRNA4CHRNB4CHRNA3
SCHEMBL4043791 0.81 HTR2A (0.42) KCNH2CHRNB2CHRNA4CHRNB4CHRNA3
SCHEMBL4042038 0.81 HTR2A (0.33) HTR2C
SCHEMBL4039593 0.68 HTR2A (0.48) HTR2C
SCHEMBL4039597 0.68 HTR2A (0.48) HTR2C
SCHEMBL5358996 0.68 ADRA2A (0.35) HTR2C
SCHEMBL4039429 0.68 ADRA2A (0.35) HTR2C
SCHEMBL7108872 0.62 HTR2C (0.67) CHRNB2CHRNA4CHRNB4CHRNA3HTR2C
SCHEMBL5356719 0.62 HTR2C (0.67) CHRNB2CHRNA4CHRNB4CHRNA3HTR2C

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 16 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
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-7253281-B2 Anti-obesity 1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indoles HOFFMANN-LA ROCHE INC. (US) 2007-08-07 US disclosed
US-20070106076-A1 Anti-obesity 1,2,3,4,10,10a-hexahydropyrazino [1,2-a] indoles BENTLEY JONATHAN M 2007-05-10 US disclosed
US-20050239789-A1 Anti-obesity 1,2,3,4,10,10a-hexahydropyrazino[1,2-a] indoles BENTLEY JONATHAN M 2005-10-27 US disclosed
EP-1325008-B1 PIPERAZINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2005-10-05 EP disclosed
US-6933387-B2 Anti-obesity 1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indoles HOFFMANN-LA ROCHE INC. (US) 2005-08-23 US disclosed
US-6844345-B2 Piperazine derivatives HOFFMAN-LA ROCHE INC. (US) 2005-01-18 US 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-20030216401-A1 Anti-obesity 1, 2, 3, 4, 10, 10a-hexahydropyrazino[1, 2-a] indoles F. HOFFMANN-LA ROCHE AG (CH) 2003-11-20 US disclosed
EP-1325008-A1 PIPERAZINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-07-09 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
US-20020035110-A1 Anti-obesity 1,2,3,4,10,10-a-hexahydropy razino [1,2-a] indoles VERNALIS RESEARCH LIMITED, A BRITISH COMPANY (GB) 2002-03-21 US disclosed
WO-2002010169-A1 PIPERAZINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-02-07 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 (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-20050239789-A1 Anti-obesity 1,2,3,4,10,10a-hexahydropyrazino[1,2-a] indoles GPR119, INSR, GIPR KCNH2 1185/4885SCN9A 1532/4885CHRNB2 2890/4885
US-20030216401-A1 Anti-obesity 1, 2, 3, 4, 10, 10a-hexahydropyrazino[1, 2-a] indoles GPR119, INSR, IRS1 KCNH2 1351/4885SCN9A 1428/4885CHRNB2 2758/4885
US-20070106076-A1 Anti-obesity 1,2,3,4,10,10a-hexahydropyrazino [1,2-a] indoles GPR119, INSR, GIPR KCNH2 1185/4885SCN9A 1532/4885CHRNB2 2890/4885
US-20020169163-A1 Piperazine derivatives GPR119, SLC5A2, DPP4 KCNH2 364/4885SCN9A 2591/4885CHRNB2 2754/4885
US-20020035110-A1 Anti-obesity 1,2,3,4,10,10-a-hexahydropy razino [1,2-a] indoles GPR119, HTR1D, HTR1A KCNH2 907/4885SCN9A 1110/4885CHRNB2 1498/4885

“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.