SCHEMBL3118612

SCHEMBL3118612

CCCCN(CCCC)CCCc1ccc(F)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ TAAR1 Q96RJ0 1/20 0.52
▸ KCNH2 Q12809 4/20 0.51
▸ THRA P10827 1/20 0.50
▸ THRB P10828 1/20 0.50
▸ BCHE P06276 1/20 0.49
▸ AOC3 Q16853 1/20 0.48
▸ CHRM2 P08172 1/20 0.48
▸ HTR1A P08908 1/20 0.48
▸ ADRA2A P08913 1/20 0.48
▸ CHRM1 P11229 1/20 0.48
▸ DRD1 P21728 1/20 0.48
▸ SLC6A2 P23975 1/20 0.48
▸ SLC6A4 P31645 1/20 0.48
▸ ADRA1A P35348 1/20 0.48
▸ OPRM1 P35372 1/20 0.48
▸ DRD3 P35462 1/20 0.48
▸ SLC6A3 Q01959 1/20 0.48
▸ FFAR1 O14842 1/20 0.46
▸ FFAR4 Q5NUL3 1/20 0.46

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
SCHEMBL3114831 0.93 KCNH2 (0.57) TAAR1KCNH2THRATHRBADRA2A
SCHEMBL1054597 0.83 FFAR1 (0.59) TAAR1CHRM2ADRA2ACHRM1SLC6A2
SCHEMBL13248373 0.83 TAAR1 (0.47) TAAR1KCNH2BCHEAOC3
SCHEMBL3123212 0.82 MAPT (0.49) TAAR1BCHEAOC3
Ethane SCHEMBL28237426 0.81 FFAR1 (0.57) TAAR1CHRM2ADRA2ACHRM1SLC6A2
SCHEMBL1430472 0.81 ALDH1A1 (0.59) CHRM2ADRA2ACHRM1SLC6A2SLC6A4
SCHEMBL5175599 0.81 ADRA2A (0.66) KCNH2THRATHRBBCHECHRM2
SCHEMBL7932030 0.81 MAPT (0.70) KCNH2THRATHRBBCHECHRM2
SCHEMBL12540441 0.80 OPRM1 (0.74) KCNH2BCHECHRM2HTR1AADRA2A
SCHEMBL14884503 0.80 FFAR1 (0.44) TAAR1BCHEFFAR1FFAR4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8946302-B2 Selective sigma-1 receptor ligands WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2015-02-03 — — US disclosed
US-8946302-B2 Selective sigma-1 receptor ligands WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2015-02-03 — — US disclosed
US-8946302-B2 Selective sigma-1 receptor ligands WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2015-02-03 — — US disclosed
US-20130102571-A1 SELECTIVE SIGMA-1 RECEPTOR LIGANDS WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-04-25 — — US disclosed
US-20130102571-A1 SELECTIVE SIGMA-1 RECEPTOR LIGANDS WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-04-25 — — US disclosed
US-20130102571-A1 SELECTIVE SIGMA-1 RECEPTOR LIGANDS WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-04-25 — — US disclosed
US-8349898-B2 Sigma-1 receptor ligands and methods of use WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-01-08 — — US disclosed
US-8349898-B2 Sigma-1 receptor ligands and methods of use WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-01-08 — — US disclosed
US-8349898-B2 Sigma-1 receptor ligands and methods of use WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-01-08 — — US disclosed
US-20100179111-A1 SIGMA-1 RECEPTOR LIGANDS AND METHODS OF USE WARF - WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2010-07-15 — — US disclosed
US-20100179111-A1 SIGMA-1 RECEPTOR LIGANDS AND METHODS OF USE WARF - WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2010-07-15 — — US disclosed
US-20100179111-A1 SIGMA-1 RECEPTOR LIGANDS AND METHODS OF USE WARF - WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2010-07-15 — — US disclosed
WO-2010059711-A1 SIGMA-1 RECEPTOR LIGANDS AND METHODS OF USE WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2010-05-27 — — WO disclosed
WO-2010059711-A1 SIGMA-1 RECEPTOR LIGANDS AND METHODS OF USE WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2010-05-27 — — WO 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-20100179111-A1 SIGMA-1 RECEPTOR LIGANDS AND METHODS OF USE SIGMAR1, OPRL1, OPRK1 TAAR1 12/4885KCNH2 2763/4885THRA 406/4885
US-20130102571-A1 SELECTIVE SIGMA-1 RECEPTOR LIGANDS SIGMAR1, OPRL1, OPRK1 TAAR1 15/4885KCNH2 2802/4885THRA 348/4885

“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.

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