SCHEMBL4307776

SCHEMBL4307776

c1cncc(OCCOc2nc3ccccc3nc2N2CCNCC2)c1

nearest known ligand 0.58

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.58
HSD17B10 Q99714 1/20 0.58
HRH4 Q9H3N8 11/20 0.56
GBA1 P04062 1/20 0.47
CYP1A2 P05177 1/20 0.47
CYP3A4 P08684 1/20 0.47
CYP2D6 P10635 1/20 0.47
ALOX15 P16050 1/20 0.47
CLK4 Q9HAZ1 1/20 0.47
CHRNB2 P17787 1/20 0.44
CHRNA4 P43681 1/20 0.44
MEN1 O00255 1/20 0.42
POLB P06746 1/20 0.42
KMT2A Q03164 1/20 0.42
DRD2 P14416 1/20 0.42
DRD3 P35462 1/20 0.42

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
SCHEMBL2640059 0.90 TSHR (0.47) TSHRHSD17B10HRH4GBA1CYP1A2
SCHEMBL4307607 0.89 TSHR (0.46) TSHRHSD17B10HRH4GBA1CYP1A2
SCHEMBL4321095 0.89 TSHR (0.46) TSHRHSD17B10HRH4GBA1CYP1A2
SCHEMBL4313352 0.88 TSHR (0.57) TSHRHSD17B10HRH4CYP1A2CYP3A4
SCHEMBL4315093 0.88 TSHR (0.73) TSHRHSD17B10HRH4MEN1POLB
SCHEMBL4315272 0.84 CHRNB2 (0.44) TSHRHSD17B10HRH4GBA1CYP1A2
SCHEMBL4320113 0.83 CHRNB2 (0.48) CHRNB2CHRNA4
SCHEMBL4308694 0.83 CHRNB2 (0.43) HSD17B10GBA1CYP1A2CYP3A4CYP2D6
SCHEMBL4325786 0.83 CHRNB2 (0.43) TSHRHSD17B10GBA1CYP1A2CYP3A4
SCHEMBL4308805 0.81 TSHR (0.60) TSHRHSD17B10HRH4MEN1POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7534794-B2 Certain arylaliphatic and heteroaryl-aliphatic piperazinyl pyrazines and their use in the treatment of serotonin-related diseases BIOVITRUM AB (SE) 2009-05-19 US disclosed
US-7071180-B2 Certain arylaliphatic and heteroaryl-aliphatic piperazinyl pyrazines and their use in the treatment of serotonin-related diseases BIOVITRUM AB (SE) 2006-07-04 US disclosed
EP-1178973-B1 PYRAZINYL-PIPERAZINE- COMPOUNDS, THEIR USE AND PREPARATION BIOVITRUM AB (SE) 2005-12-21 EP disclosed
US-20040242554-A1 CERTAIN ARYLALIPHATIC AND HETEROARYL-ALIPHATIC PIPERAZINYL PYRAZINES AND THEIR USE IN THE TREATMENT OF SEROTONIN-RELATED DISEASES BIOVITRUM, AB, A STOCKHOLM, SWEDEN CORPORATION 2004-12-02 US disclosed
US-20030092694-A1 Certain arylaliphatic and heteroaryl-aliphatic piperazinyl pyrazines and their use in the treatment of serotonin-related diseases BIOVITRUM, AB, A STOCKHOLM, SWEDEN CORPORATION 2003-05-15 US disclosed
US-6465467-B1 DISEASES RELATED TO THE 5-HT2C RECEPTOR, ESPECIALLY EATING, MEMORY, MOOD, URINARY AND ANXIETY DISORDERS, SCHIZOPHRENIA, PAIN, SEXUAL DYSFUNCTIONS BIOVITRUM AB (SE) 2002-10-15 US disclosed
EP-1178973-A2 NOVEL COMPOUNDS, THEIR USE AND PREPARATION Pharmacia AB (SE) 2002-02-13 EP disclosed
WO-2000076984-A2 NOVEL COMPOUNDS, THEIR USE AND PREPARATION BIOVITRUM AB (SE) 2000-12-21 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 (2 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-20030092694-A1 Certain arylaliphatic and heteroaryl-aliphatic piperazinyl pyrazines and their use in the treatment of serotonin-related diseases HTR2C, HTR3C, HTR2A TSHR 457/4885HSD17B10 524/4885HRH4 219/4885
US-20040242554-A1 CERTAIN ARYLALIPHATIC AND HETEROARYL-ALIPHATIC PIPERAZINYL PYRAZINES AND THEIR USE IN THE TREATMENT OF SEROTONIN-RELATED DISEASES HTR2C, HTR3C, HTR2A TSHR 531/4885HSD17B10 475/4885HRH4 213/4885

“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.