SCHEMBL543558

SCHEMBL543558

Cn1cc2c([C@H]3C[C@H]3CO)cccc2n1

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 5/20 0.38
SLC6A2 P23975 2/20 0.37
SLC6A3 Q01959 2/20 0.37
CREBBP Q92793 4/20 0.35
BRD4 O60885 2/20 0.35
MTNR1A P48039 5/20 0.34
MTNR1B P49286 5/20 0.34
USP7 Q93009 1/20 0.33
HTR2A P28223 1/20 0.33
HTR2C P28335 1/20 0.33
HTR2B P41595 1/20 0.33
TNKS O95271 1/20 0.32
CHRM1 P11229 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
SCHEMBL543095 1.00 SLC6A4 (0.38) SLC6A4SLC6A2SLC6A3CREBBPBRD4
SCHEMBL543094 1.00 SLC6A4 (0.38) SLC6A4SLC6A2SLC6A3CREBBPBRD4
SCHEMBL543389 0.86 HTR2C (0.48) SLC6A4SLC6A2SLC6A3HTR2AHTR2C
SCHEMBL543096 0.86 HTR2C (0.48) SLC6A4SLC6A2SLC6A3HTR2AHTR2C
SCHEMBL543655 0.86 HTR2C (0.48) SLC6A4SLC6A2SLC6A3HTR2AHTR2C
SCHEMBL10257446 0.86 HTR2C (0.48) SLC6A4SLC6A2SLC6A3HTR2AHTR2C
Hydrochloric Acid SCHEMBL543124 0.85 HTR2C (0.50) SLC6A4SLC6A2SLC6A3HTR2AHTR2C
Hydrochloric Acid SCHEMBL543902 0.85 HTR2C (0.50) SLC6A4SLC6A2SLC6A3HTR2AHTR2C
SCHEMBL2777449 0.81 MTNR1B (0.46) SLC6A4MTNR1AMTNR1B
SCHEMBL543708 0.81 MTNR1B (0.50) SLC6A4MTNR1AMTNR1B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2141150-B1 BICYCLIC COMPOUND AND PHARMACEUTICAL USE THEREOF TAKEDA PHARMACEUTICAL (JP) 2013-12-11 EP disclosed
US-8110585-B2 Bicyclic compound and pharmaceutical use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-02-07 US disclosed
US-20100130538-A1 BICYCLIC COMPOUND AND PHARMACEUTICAL USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED 2010-05-27 US disclosed
EP-2141150-A1 BICYCLIC COMPOUND AND PHARMACEUTICAL USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2010-01-06 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 (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-20100130538-A1 BICYCLIC COMPOUND AND PHARMACEUTICAL USE THEREOF MTNR1A, MTNR1B, XDH SLC6A4 623/4885SLC6A2 276/4885SLC6A3 1052/4885

“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.