SCHEMBL13040752

SCHEMBL13040752

C[C@@H](NC/C=C/C#CC(C)(C)CO)c1cccc2ccccc12

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CASR P41180 7/20 0.40
▸ SLC6A2 P23975 3/20 0.38
▸ CYP2D6 P10635 2/20 0.38
▸ SIGMAR1 Q99720 2/20 0.38
▸ LMNA P02545 2/20 0.38
▸ ADRA2A P08913 1/20 0.38
▸ SQLE Q14534 1/20 0.38
▸ ADRA2C P18825 2/20 0.38
▸ HTR2C P28335 2/20 0.38
▸ SLC6A4 P31645 2/20 0.38
▸ OPRM1 P35372 2/20 0.38
▸ DRD3 P35462 2/20 0.38
▸ MLNR O43193 1/20 0.38
▸ ABCB11 O95342 1/20 0.38
▸ ADRB1 P08588 1/20 0.38
▸ ADORA3 P0DMS8 1/20 0.38
▸ CHRM1 P11229 1/20 0.38
▸ DRD2 P14416 1/20 0.38
▸ CHRM3 P20309 1/20 0.38
▸ GLRA1 P23415 1/20 0.38

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
SCHEMBL13040919 0.89 CASR (0.40) CASRSLC6A2CYP2D6SIGMAR1LMNA
SCHEMBL3732130 0.89 CASR (0.40) CASRSLC6A2CYP2D6SIGMAR1LMNA
SCHEMBL13040740 0.88 CASR (0.41) CASRSLC6A2CYP2D6SIGMAR1LMNA
SCHEMBL13040694 0.88 CASR (0.41) CASRSLC6A2CYP2D6SIGMAR1LMNA
SCHEMBL13040689 0.88 SLC6A2 (0.49) CASRSLC6A2CYP2D6SIGMAR1LMNA
SCHEMBL13040688 0.88 SLC6A2 (0.49) CASRSLC6A2CYP2D6SIGMAR1LMNA
SCHEMBL13040691 0.86 CASR (0.41) CASRSLC6A2CYP2D6SIGMAR1LMNA
SCHEMBL13040695 0.85 SLC6A2 (0.40) CASRSLC6A2CYP2D6SIGMAR1LMNA
SCHEMBL13040746 0.84 CASR (0.43) CASRSLC6A2CYP2D6SIGMAR1LMNA
SCHEMBL3743009 0.84 EPHX2 (0.40) CASRLMNAGAAHDAC3CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100279936-A1 SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES LEO PHARMA A/S (DK) 2010-11-04 — — US disclosed
WO-2008019690-A1 SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES LEO PHARMA A/S (DK) 2008-02-21 — — 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 (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-20100279936-A1 SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES C1R, C3AR1, PTH1R CASR 5/4885SLC6A2 3407/4885CYP2D6 307/4885

“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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