SCHEMBL3645817

SCHEMBL3645817

NCC1CCc2ccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)cc21

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ADRA2A P08913 2/20 0.42
ADRA2B P18089 2/20 0.42
ADRA2C P18825 2/20 0.42
ADRA1D P25100 2/20 0.42
ADRA1A P35348 2/20 0.42
ADRA1B P35368 2/20 0.42
HTR2C P28335 2/20 0.36
HTR2B P41595 2/20 0.36
ESR1 P03372 1/20 0.36
ESR2 Q92731 1/20 0.36
PNMT P11086 1/20 0.34
HTR6 P50406 3/20 0.34
CYP27A1 Q02318 1/20 0.34
CYP24A1 Q07973 1/20 0.34
NQO2 P16083 4/20 0.33
MTNR1A P48039 4/20 0.33
MTNR1B P49286 4/20 0.33
HTR2A P28223 1/20 0.33
OPRD1 P41143 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
SCHEMBL3647136 0.82 ADRA2A (0.45) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL3645246 0.81 ADRA2A (0.46) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL3637417 0.80 ADRA2A (0.45) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL3643863 0.79 ACHE (0.41) OPRD1
SCHEMBL3645819 0.76 PDPK1 (0.48)
SCHEMBL3642761 0.76 ADRA2A (0.42) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL11948888 0.75 HTR7 (0.39) OPRD1
SCHEMBL11948890 0.73 PDPK1 (0.43)
SCHEMBL3642020 0.72 GRIA1 (0.44) ADRA2AADRA2BADRA2CADRA1DADRA1A
SCHEMBL3643803 0.70 BRD4 (0.58)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8232307-B2 Indane-amine derivatives, their preparation and use as medicaments LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2012-07-31 US claimed
US-20110053980-A1 INDANE-AMINE DERIVATIVES, THEIR PREPARATION AND USE AS MEDICAMENTS LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2011-03-03 US claimed
EP-2173712-A2 INDANE-AMINE DERIVATIVES, THEIR PREPARATION AND USE AS MEDICAMENTS Laboratorios Del. Dr. Esteve, S.A. (ES) 2010-04-14 EP claimed
WO-2009003719-A2 INDANE-AMINE DERIVATIVES, THEIR PREPARATION AND USE AS MEDICAMENTS LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2009-01-08 WO claimed
EP-2011786-A1 Indane-amine derivatives, their preparation and use as medicaments Laboratorios del Dr. Esteve S.A. (ES) 2009-01-07 EP claimed
US-8232307-B2 Indane-amine derivatives, their preparation and use as medicaments LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2012-07-31 US disclosed
US-20110053980-A1 INDANE-AMINE DERIVATIVES, THEIR PREPARATION AND USE AS MEDICAMENTS LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2011-03-03 US disclosed
EP-2173712-A2 INDANE-AMINE DERIVATIVES, THEIR PREPARATION AND USE AS MEDICAMENTS Laboratorios Del. Dr. Esteve, S.A. (ES) 2010-04-14 EP disclosed
WO-2009003719-A2 INDANE-AMINE DERIVATIVES, THEIR PREPARATION AND USE AS MEDICAMENTS LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2009-01-08 WO disclosed
EP-2011786-A1 Indane-amine derivatives, their preparation and use as medicaments Laboratorios del Dr. Esteve S.A. (ES) 2009-01-07 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-20110053980-A1 INDANE-AMINE DERIVATIVES, THEIR PREPARATION AND USE AS MEDICAMENTS INMT, IDO1, PNMT ADRA2A 32/4885ADRA2B 70/4885ADRA2C 17/4885

“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.