SCHEMBL4136966

SCHEMBL4136966

O=C1CCc2ccc(CN(C(=O)O)C3CCNCC3)nc2N1

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 6/20 0.36
SLC6A2 P23975 5/20 0.36
SLC6A3 Q01959 3/20 0.36
ITGAV P06756 4/20 0.36
ITGB6 P18564 2/20 0.36
KCNH2 Q12809 2/20 0.35
HTR1A P08908 1/20 0.34
DRD2 P14416 1/20 0.34
HTR2A P28223 1/20 0.34
DCUN1D1 Q96GG9 1/20 0.34
ITGB3 P05106 2/20 0.34
PDE3B Q13370 1/20 0.33
PDE3A Q14432 1/20 0.33
ITGA5 P08648 1/20 0.33

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
SCHEMBL9981614 0.86 SLC6A4 (0.35) SLC6A4SLC6A2SLC6A3ITGAVITGB6
SCHEMBL4136018 0.83 HTR1A (0.34) ITGAVHTR1ADRD2HTR2AITGB3
SCHEMBL9981736 0.75 ITGB3 (0.32) ITGAVHTR1ADRD2HTR2AITGB3
SCHEMBL6080189 0.72 PDE3B (0.43) ITGAVHTR1ADRD2HTR2AITGB3
SCHEMBL9981734 0.71 HSD11B1 (0.36) ITGAVITGB6HTR1ADRD2HTR2A
SCHEMBL18194093 0.69 PDE3B (0.43) ITGAVHTR1ADRD2HTR2AITGB3
SCHEMBL14984332 0.67 MAOA (0.43) HTR1ADRD2HTR2APDE3BPDE3A
SCHEMBL3811903 0.67 DCUN1D1 (0.58) SLC6A4SLC6A2SLC6A3KCNH2DCUN1D1
SCHEMBL5316288 0.66 CRBN (0.41) HTR1ADRD2HTR2APDE3BPDE3A
Hydrochloric Acid SCHEMBL21410210 0.66 DCUN1D1 (0.57) SLC6A4SLC6A2SLC6A3KCNH2DCUN1D1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2022793-B1 NOVEL HETEROCYCLIC COMPOUND OR SALT THEREOF AND INTERMEDIATE THEREOF TOYAMA CHEMICAL CO LTD (JP) 2014-06-04 EP disclosed
US-8367831-B2 Heterocyclic compound or salt thereof and intermediate thereof TOYAMA CHEMICAL CO., LTD. (JP) 2013-02-05 US disclosed
US-20120226035-A1 NOVEL HETEROCYCLIC COMPOUND OR SALT THEREOF AND INTERMEDIATE THEREOF TAISHO PHARMACEUTICAL CO., LTD. (JP) 2012-09-06 US disclosed
US-20090198063-A1 NOVEL HETEROCYCLIC COMPOUND OR SALT THEREOF AND INTERMEDIATE THEREOF TOYAMA CHEMICAL CO., LTD. (JP) 2009-08-06 US disclosed
EP-2022793-A1 NOVEL HETEROCYCLIC COMPOUND OR SALT THEREOF AND INTERMEDIATE THEREOF TOYAMA CHEMICAL CO., LTD. (JP) 2009-02-11 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 (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-20090198063-A1 NOVEL HETEROCYCLIC COMPOUND OR SALT THEREOF AND INTERMEDIATE THEREOF IKZF3, ZC3HAV1L, H1-4 SLC6A4 2442/4885SLC6A2 2606/4885SLC6A3 1623/4885
US-20120226035-A1 NOVEL HETEROCYCLIC COMPOUND OR SALT THEREOF AND INTERMEDIATE THEREOF IKZF3, ZC3HAV1L, CXXC5 SLC6A4 2394/4885SLC6A2 2827/4885SLC6A3 1522/4885

“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.