SCHEMBL12378776

SCHEMBL12378776

C[C@@H](N)c1ccc(C#Cc2ccccc2)cc1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ FFAR1 O14842 1/20 0.53
▸ APP P05067 1/20 0.52
▸ MAPT P10636 2/20 0.52
▸ HTR2A P28223 1/20 0.52
▸ ADRB2 P07550 1/20 0.46
▸ CA12 O43570 1/20 0.44
▸ CA1 P00915 1/20 0.44
▸ CA2 P00918 1/20 0.44
▸ CA9 Q16790 1/20 0.44
▸ GRM5 P41594 2/20 0.43
▸ NPC1 O15118 2/20 0.42
▸ CYP1A2 P05177 2/20 0.42
▸ CYP3A4 P08684 2/20 0.42
▸ CYP2C9 P11712 2/20 0.42
▸ CYP2C19 P33261 2/20 0.42
▸ KDM4E B2RXH2 1/20 0.42
▸ MEN1 O00255 1/20 0.42
▸ ALDH1A1 P00352 1/20 0.42
▸ HPGD P15428 1/20 0.42
▸ KMT2A Q03164 1/20 0.42

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
SCHEMBL30885664 0.91 ADRB2 (0.54) FFAR1APPMAPTHTR2AADRB2
SCHEMBL27207789 0.91 ADRB2 (0.54) FFAR1APPMAPTHTR2AADRB2
SCHEMBL30885665 0.82 ADRB2 (0.50) FFAR1APPHTR2AADRB2
SCHEMBL27207787 0.82 ADRB2 (0.50) FFAR1APPHTR2AADRB2
SCHEMBL19455956 0.82 APP (0.57) FFAR1APPMAPTHTR2ACA12
Hydrochloric Acid SCHEMBL30098318 0.80 DPP4 (0.56) FFAR1APPMAPTHTR2ACA12
SCHEMBL24932018 0.78 DPP4 (0.58) ADRB2KDM4EALDH1A1ADRA2AADRA2C
SCHEMBL4916236 0.78 DPP4 (0.58) ADRB2KDM4EALDH1A1ADRA2AADRA2C
SCHEMBL830 0.78 — —
SCHEMBL5559781 0.78 DPP4 (0.58) ADRB2KDM4EALDH1A1ADRA2AADRA2C

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-7998961-B2 For treating conditions associated with UDP-3-O (R-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase (LpxC) SCHERING CORPORATION (US) 2011-08-16 — — US disclosed
US-20080226618-A1 HYDANTOIN DERIVATIVES USEFUL AS ANTIBACTERIAL AGENTS SCHERING CORPORATION 2008-09-18 — — 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 (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-20080226618-A1 HYDANTOIN DERIVATIVES USEFUL AS ANTIBACTERIAL AGENTS LPXN, HAX1, LCT FFAR1 1489/4885APP 3348/4885MAPT 3987/4885

“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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