SCHEMBL16705683

SCHEMBL16705683

Nc1ccc(CCN2CCCN3CCN(CCCN(Cc4cccc(C(=O)O)n4)CC3)CC2)cc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.44
HRH1 P35367 1/20 0.42
HRH3 Q9Y5N1 1/20 0.42
NOS1 P29475 5/20 0.40
NOS3 P29474 4/20 0.40
CHRM2 P08172 1/20 0.40
CHRM4 P08173 1/20 0.40
MBTD1 Q05BQ5 1/20 0.39
L3MBTL3 Q96JM7 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
PRKAA2 P54646 1/20 0.38
ALDH1A1 P00352 1/20 0.37
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
MAPT P10636 1/20 0.37
TSHR P16473 1/20 0.37
NFKB1 P19838 1/20 0.37
MAPK1 P28482 1/20 0.37
CYP2C19 P33261 1/20 0.37

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
SCHEMBL16705687 0.88 BCHE (0.41) SIGMAR1NOS1NOS3HTR2AKCNH2
SCHEMBL16705657 0.86 GNE (0.46) ALDH1A1CYP2D6TSHRTDP1FAAH
SCHEMBL30319456 0.86 GNE (0.46) ALDH1A1CYP2D6TSHRTDP1FAAH
SCHEMBL16705655 0.86 GNE (0.46) ALDH1A1CYP2D6TSHRTDP1FAAH
SCHEMBL16705685 0.85 HRH3 (0.39) SIGMAR1HRH1HRH3NOS1NOS3
SCHEMBL18110236 0.85 CYP2D6 (0.43) HRH1HRH3MBTD1L3MBTL3L3MBTL1
SCHEMBL18110284 0.85 CYP2D6 (0.43) HRH1HRH3MBTD1L3MBTL3L3MBTL1
SCHEMBL16705714 0.85 HRH3 (0.39) SIGMAR1HRH1HRH3NOS1NOS3
SCHEMBL23219632 0.81 GNE (0.50) ALDH1A1CYP2D6TSHRTDP1FAAH
SCHEMBL19524220 0.79 GNE (0.40) ALDH1A1CYP2D6TSHRTDP1FAAH

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
US-10434199-B2 Picolinate cross-bridged cyclams, chelates with metallic cations and use thereof UNIVERSITÉ DE BRETAGNE OCCIDENTALE (FR) 2019-10-08 US disclosed
EP-3068787-B1 PICOLINATE CROSS-BRIDGED CYCLAMS, CHELATES WITH METALLIC CATIONS AND USE THEREOF UNIVERSITÉ DE BRETAGNE OCCIDENTALE (FR) 2017-11-01 EP disclosed
US-20160287733-A1 PICOLINATE CROSS-BRIDGED CYCLAMS, CHELATES WITH METALLIC CATIONS AND USE THEREOF CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (CNRS) (FR) 2016-10-06 US disclosed
US-20160287733-A1 PICOLINATE CROSS-BRIDGED CYCLAMS, CHELATES WITH METALLIC CATIONS AND USE THEREOF CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (CNRS) (FR) 2016-10-06 US disclosed
EP-2871186-B1 Picolinate cross-bridged cyclams, chelates with metallic cations and use thereof UNIVERSITÉ DE BRETAGNE OCCIDENTALE (FR) 2016-09-21 EP disclosed
WO-2015071334-A1 PICOLINATE CROSS-BRIDGED CYCLAMS, CHELATES WITH METALLIC CATIONS AND USE THEREOF UNIVERSITÉ DE BRETAGNE OCCIDENTALE (FR) 2015-05-21 WO disclosed
EP-2871186-A1 Picolinate cross-bridged cyclams, chelates with metallic cations and use thereof Université de Bretagne Occidentale (FR) 2015-05-13 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-10434199-B2 Picolinate cross-bridged cyclams, chelates with metallic cations and use thereof SLC39A14, SLC67A1, SLC39A3 SIGMAR1 947/4885HRH1 2401/4885HRH3 2116/4885
US-20160287733-A1 PICOLINATE CROSS-BRIDGED CYCLAMS, CHELATES WITH METALLIC CATIONS AND USE THEREOF SLC39A14, SLC67A1, SLC39A3 SIGMAR1 947/4885HRH1 2401/4885HRH3 2116/4885

“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.