SCHEMBL5612515

SCHEMBL5612515

Cc1c(C(C)C)ccc(Br)c1NC1=NCCN1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTR1D P28221 4/20 0.52
▸ HTR1B P28222 3/20 0.52
▸ ADRA2C P18825 9/20 0.51
▸ ADRA1A P35348 6/20 0.51
▸ CFB P00751 5/20 0.51
▸ KCNH2 Q12809 1/20 0.51
▸ ADRA2A P08913 8/20 0.46
▸ ADRA2B P18089 8/20 0.46
▸ ADRA1D P25100 5/20 0.44
▸ ADRA1B P35368 5/20 0.44
▸ LMNA P02545 2/20 0.44
▸ MEN1 O00255 1/20 0.44
▸ SLC22A1 O15245 1/20 0.44
▸ SLC22A3 O75751 1/20 0.44
▸ HTR1A P08908 1/20 0.44
▸ CYP2D6 P10635 1/20 0.44
▸ CYP2C9 P11712 1/20 0.44
▸ HRH2 P25021 1/20 0.44
▸ CYP2C19 P33261 1/20 0.44
▸ OPRK1 P41145 1/20 0.44

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
SCHEMBL5611436 0.84 ADRA2A (0.58) HTR1DHTR1BADRA2CADRA1ACFB
SCHEMBL5442648 0.77 HTR1D (0.64) HTR1DHTR1BADRA2CADRA1ACFB
SCHEMBL5612487 0.77 ADRA2A (0.56) HTR1DHTR1BADRA2CADRA1ACFB
SCHEMBL4761560 0.75 HTR1D (0.75) HTR1DHTR1BADRA2CADRA1ACFB
SCHEMBL5612448 0.75 ADRA2A (0.61) HTR1DADRA2CADRA1AADRA2AADRA2B
SCHEMBL11182818 0.75 ADRA2C (0.65) HTR1DHTR1BADRA2CADRA1ACFB
SCHEMBL17887765 0.74 HTR1D (0.79) HTR1DHTR1BADRA2CADRA1ACFB
Hydrochloric Acid SCHEMBL11857722 0.73 ADRA2C (0.66) HTR1DHTR1BADRA2CADRA1ACFB
SCHEMBL14380996 0.70 ADRA2A (0.65) HTR1DADRA2CADRA1AADRA2AADRA2B
Romifidine SCHEMBL246009 0.69 ADRA2C (0.56) HTR1DHTR1BADRA2CADRA1ACFB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-2007509897-A — — 2007-04-19 — — JP claimed
EP-1682110-A1 PHARMACEUTICAL COMPOSITION CONSISTING OF A BETA-3 ADRENOCEPTOR AGONIST AND AN ALPHA AGONIST Boehringer Ingelheim International GmbH (DE) 2006-07-26 — — EP claimed
US-20050154041-A1 Pharmaceutical composition consisting of a beta-3-adrenoceptor agonist and alpha-agonist BOEHRINGER INGELHEIN INTERNATIONAL GMBH (DE) 2005-07-14 — — US claimed
WO-2005046664-A1 PHARMACEUTICAL COMPOSITION CONSISTING OF A BETA-3 ADRENOCEPTOR AGONIST AND AN ALPHA AGONIST BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-05-26 — — WO claimed
EP-1682110-A1 PHARMACEUTICAL COMPOSITION CONSISTING OF A BETA-3 ADRENOCEPTOR AGONIST AND AN ALPHA AGONIST Boehringer Ingelheim International GmbH (DE) 2006-07-26 — — EP disclosed
US-20050154041-A1 Pharmaceutical composition consisting of a beta-3-adrenoceptor agonist and alpha-agonist BOEHRINGER INGELHEIN INTERNATIONAL GMBH (DE) 2005-07-14 — — US disclosed
WO-2005046664-A1 PHARMACEUTICAL COMPOSITION CONSISTING OF A BETA-3 ADRENOCEPTOR AGONIST AND AN ALPHA AGONIST BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-05-26 — — 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 (1 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-20050154041-A1 Pharmaceutical composition consisting of a beta-3-adrenoceptor agonist and alpha-agonist ADRB3, ADRB2, ADRB1 HTR1D 216/4885HTR1B 188/4885ADRA2C 8/4885

“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.

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