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Sugi Predict / Compounds / SCHEMBL745602

SCHEMBL745602

SCHEMBL745602

CN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]cc(OC(=O)/C=C/C(=O)Oc5c[nH]c6ccc(-c7ccc(OC8CC9CCC(C8)N9C)nn7)cc56)c4c3)nn1)C2

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTR3E A5X5Y0 5/20 0.39
▸ HTR3B O95264 5/20 0.39
▸ HTR3A P46098 5/20 0.39
▸ HTR3D Q70Z44 5/20 0.39
▸ HTR3C Q8WXA8 5/20 0.39
▸ KCNH2 Q12809 2/20 0.39
▸ SMN1; SMN2 Q16637 2/20 0.39
▸ HTT P42858 2/20 0.39
▸ CHRNA7 P36544 2/20 0.39
▸ CYP3A4 P08684 2/20 0.39
▸ CYP2D6 P10635 2/20 0.39
▸ CHRNA1 P02708 1/20 0.39
▸ CHRNG P07510 1/20 0.39
▸ HTR1A P08908 1/20 0.39
▸ CHRM5 P08912 1/20 0.39
▸ MAPT P10636 1/20 0.39
▸ CHRM1 P11229 1/20 0.39
▸ CHRNB1 P11230 1/20 0.39
▸ CHRNB2 P17787 1/20 0.39
▸ ADRA2B P18089 1/20 0.39

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
SCHEMBL747320 0.88 TDO2 (0.41) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL748439 0.82 HTR3E (0.39) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL1542727 0.80 CHRNA7 (0.59) HTR3EHTR3BHTR3AHTR3DHTR3C
Fumaric Acid SCHEMBL745601 0.76 CHRNA7 (0.52) HTR3EHTR3BHTR3AHTR3DHTR3C
Fumaric Acid SCHEMBL744444 0.75 CHRNA7 (0.47) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL745277 0.74 CHRNA7 (0.61) HTR3AKCNH2SMN1; SMN2HTTCHRNA7
SCHEMBL745145 0.72 CHRNA7 (0.52) KCNH2SMN1; SMN2HTTCHRNA7CHRNB2
SCHEMBL745147 0.72 CHRNA7 (0.54) KCNH2SMN1; SMN2CHRNA7MTORAURKB
Trifluoroacetic Acid SCHEMBL744964 0.72 CHRNA7 (0.52) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL25742890 0.71 KCNH2 (0.68) KCNH2SMN1; SMN2HTTCHRNA7CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2431368-B1 CNS active fused bicycloheterocycle substituted azabicyclic alkane derivatives ABBVIE BAHAMAS LTD (BS) 2014-08-27 — — EP disclosed
EP-2431368-A1 CNS active fused bicycloheterocycle substituted azabicyclic alkane derivatives Abbott Laboratories (US) 2012-03-21 — — EP disclosed
EP-2018380-B1 Cns active fused bicycloheterocycle substituted azabicyclic alkane derivatives ABBOTT LAB (US) 2011-10-19 — — EP disclosed
US-7872017-B2 Fused bicycloheterocycle substituted azabicyclic alkane derivatives ABBOTT LABORATORIES (US) 2011-01-18 — — US disclosed
US-20100305089-A1 Fused Bicycloheterocycle Substituted Azabicyclic Alkane Derivatives ABBOTT LABORATORIES (US) 2010-12-02 — — US disclosed
US-20080045539-A1 FUSED BICYCLOHETEROCYCLE SUBSTITUTED AZABICYCLIC ALKANE DERIVATIVES ABBVIE INC. 2008-02-21 — — US 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-20080045539-A1 FUSED BICYCLOHETEROCYCLE SUBSTITUTED AZABICYCLIC ALKANE DERIVATIVES MALT1, BMP2, ALKBH2 HTR3E 2605/4885HTR3B 2524/4885HTR3A 2305/4885
US-20100305089-A1 Fused Bicycloheterocycle Substituted Azabicyclic Alkane Derivatives MALT1, BMP2, ALKBH2 HTR3E 2605/4885HTR3B 2524/4885HTR3A 2305/4885

“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.