SCHEMBL3064191

SCHEMBL3064191

CCCCNCCC1CCc2ccc3c(c21)OCO3

nearest known ligand 0.65

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 14/20 0.65
MTNR1B P49286 14/20 0.65
ABCB11 O95342 1/20 0.44
SIGMAR1 Q99720 1/20 0.44
USP2 O75604 1/20 0.44
DRD2 P14416 1/20 0.38
DRD1 P21728 1/20 0.38
CHRNB2 P17787 1/20 0.36
CHRNB4 P30926 1/20 0.36
CHRNA3 P32297 1/20 0.36
CHRNA7 P36544 1/20 0.36
CHRNA4 P43681 1/20 0.36

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
SCHEMBL3059049 0.90 MTNR1A (0.65) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL1566227 0.82 MTNR1A (0.44) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL1566592 0.82 MTNR1A (0.66) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL3064188 0.79 MTNR1A (0.83) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL3069652 0.79 MTNR1A (1.00) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL5020073 0.74 MTNR1A (0.69) MTNR1AMTNR1BABCB11SIGMAR1USP2
Hydrochloric Acid SCHEMBL4540512 0.73 MTNR1A (0.67) MTNR1AMTNR1BABCB11SIGMAR1USP2
Hydrochloric Acid SCHEMBL4540516 0.73 MTNR1A (0.67) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL805875 0.71 MTNR1A (0.71) MTNR1AMTNR1BABCB11SIGMAR1USP2
SCHEMBL24508441 0.70 MTNR1A (0.39) MTNR1AMTNR1BDRD2DRD1CHRNB2

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
US-20170128409-A1 PROPHYLACTIC OR THERAPEUTIC AGENT FOR ATTENTION DEFICIT/HYPERACTIVITY DISORDER TAKEDA PHARMACEUTICALS CO (JP) 2017-05-11 US disclosed
US-20120309823-A1 PERCUTANEOUS ABSORPTION PREPARATIONS SUZUKI YASUYUKI (JP) 2012-12-06 US disclosed
US-8183285-B2 Therapeutic agent for irritable bowel syndrome and methods thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-05-22 US disclosed
US-20100331402-A1 PROPHYLACTIC OR THERAPEUTIC AGENT FOR ATTENTION DEFICIT/HYPERACTIVITY DISORDER TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-12-30 US disclosed
EP-2248808-A1 PROPHYLACTIC OR THERAPEUTIC AGENT FOR ATTENTION DEFICIT/HYPERACTIVITY DISORDER Takeda Pharmaceutical Company Limited (JP) 2010-11-10 EP disclosed
US-20100267821-A1 PROPHYLACTIC OR THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-10-21 US disclosed
US-20090264521-A1 Percutaneous absorption preparation SUZUKI YASUYUKI 2009-10-22 US disclosed
EP-1214944-B1 Composition for PERCUTANEOUS ABSORPTION with a compound having a melatonin receptor agonist activity TAKEDA PHARMACEUTICAL (JP) 2009-09-23 EP disclosed
US-20090048325-A1 Prophylactic or Therapeutic Agent for Irritable Bowel Syndrome TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-02-19 US disclosed
EP-1997488-A1 AGENT FOR PREVENTION/TREATMENT OF IRRITABLE BOWEL SYNDROME Takeda Pharmaceutical Company Limited (JP) 2008-12-03 EP disclosed
EP-1214944-A1 PERCUTANEOUS ABSORPTION AGENTS Takeda Chemical Industries, Ltd. (JP) 2002-06-19 EP 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 (6 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-20090264521-A1 Percutaneous absorption preparation MTNR1A, MTNR1B, NPSR1 MTNR1A 1/4885MTNR1B 2/4885ABCB11 166/4885
US-20120309823-A1 PERCUTANEOUS ABSORPTION PREPARATIONS MTNR1A, MTNR1B, MC1R MTNR1A 1/4885MTNR1B 2/4885ABCB11 148/4885
US-20100267821-A1 PROPHYLACTIC OR THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME HRH4, HRH2, HRH3 MTNR1A 21/4885MTNR1B 34/4885ABCB11 1325/4885
US-20090048325-A1 Prophylactic or Therapeutic Agent for Irritable Bowel Syndrome HRH4, HRH2, HRH3 MTNR1A 21/4885MTNR1B 34/4885ABCB11 1325/4885
US-20170128409-A1 PROPHYLACTIC OR THERAPEUTIC AGENT FOR ATTENTION DEFICIT/HYPERACTIVITY DISORDER AANAT, DBH, CHAT MTNR1A 99/4885MTNR1B 56/4885ABCB11 1696/4885
US-20100331402-A1 PROPHYLACTIC OR THERAPEUTIC AGENT FOR ATTENTION DEFICIT/HYPERACTIVITY DISORDER AANAT, DBH, CHAT MTNR1A 99/4885MTNR1B 56/4885ABCB11 1696/4885

“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.