SCHEMBL4313461

SCHEMBL4313461

Cc1ccc(OCC(C)Oc2nccnc2N2CCNCC2)cc1

nearest known ligand 0.43

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ADRB1 P08588 1/20 0.38
USP2 O75604 1/20 0.38
TSHR P16473 1/20 0.38
NMT1 P30419 1/20 0.36
CACNA2D1 P54289 1/20 0.36
CACNA2D2 Q9NY47 1/20 0.36
LRRK2 Q5S007 1/20 0.35
MAPK13 O15264 1/20 0.35
MAPK12 P53778 1/20 0.35
MAPK11 Q15759 1/20 0.35
MAPK14 Q16539 1/20 0.35
HTR2C P28335 1/20 0.35

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
SCHEMBL6046283 0.89 SLC6A2 (0.42) HTR2C
SCHEMBL4309930 0.82 HRH4 (0.50) TSHR
SCHEMBL4319469 0.82 ADRB1 (0.47) ADRB1USP2TSHRHTR2C
SCHEMBL4316298 0.82 HTR2C (0.42) ADRB1TSHRHTR2C
SCHEMBL7468767 0.81 HTR2C (0.43) ADRB1NMT1CACNA2D1CACNA2D2HTR2C
SCHEMBL6046294 0.80 HTR6 (0.43) HTR2C
SCHEMBL4317297 0.80 CYP2C19 (0.44) ADRB1USP2HTR2C
SCHEMBL4316454 0.77 HTR6 (0.46) HTR2C
SCHEMBL13116675 0.77 HTR2C (0.42) HTR2C
SCHEMBL7560032 0.76 HRH4 (0.53) TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-1242995-C Novel compounds, their use and preparation BIOWHEAT RHOM AB (SE) 2006-02-22 CN claimed
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
CN-1242995-C Novel compounds, their use and preparation BIOWHEAT RHOM AB (SE) 2006-02-22 CN 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
CN-1360583-A Novel compounds, their use and preparation BIOWHEAT RHOM AB (SE) 2002-07-24 CN 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 ADRB1 81/4885USP2 3310/4885TSHR 457/4885
US-20040242554-A1 CERTAIN ARYLALIPHATIC AND HETEROARYL-ALIPHATIC PIPERAZINYL PYRAZINES AND THEIR USE IN THE TREATMENT OF SEROTONIN-RELATED DISEASES HTR2C, HTR3C, HTR2A ADRB1 89/4885USP2 3268/4885TSHR 531/4885

“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.