SCHEMBL3074034

SCHEMBL3074034

CCOc1ccc(C#Cc2ccc([C]=O)cc2)cc1

nearest known ligand 0.58

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
NQO1 P15559 1/20 0.58
ACACB O00763 18/20 0.51
TSHR P16473 1/20 0.48
TDP1 Q9NUW8 1/20 0.48

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
SCHEMBL910859 0.94 NQO1 (0.67) NQO1TSHRTDP1
SCHEMBL31160399 0.89 NQO1 (0.74) NQO1ACACBTSHRTDP1
SCHEMBL3073987 0.88 LTA4H (0.61) NQO1ACACBTSHRTDP1
SCHEMBL27532039 0.82 RELA (0.65) NQO1
SCHEMBL23666286 0.81 LTA4H (0.63) NQO1ACACBTSHRTDP1
SCHEMBL9333584 0.81 NQO1 (0.61) NQO1ACACBTSHRTDP1
SCHEMBL4801213 0.81 NQO1 (0.61) NQO1ACACBTSHRTDP1
SCHEMBL29868525 0.80 NQO1 (0.67) NQO1ACACBTSHRTDP1
SCHEMBL456905 0.79 NQO1 (0.58) NQO1ACACBTSHRTDP1
SCHEMBL8375667 0.79 NQO1 (0.58) NQO1ACACBTSHRTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7790744-B2 Cyclic peptide antifungal agents and process for preparation thereof ELI LILLY AND COMPANY (US) 2010-09-07 US disclosed
US-20050181984-A1 Cyclic peptide antifungal agents and process for preparation thereof ELI LILLY AND COMPANY 2005-08-18 US disclosed
US-6916784-B2 Cyclic peptide antifungal agents and process for preparation thereof ELI LILLY AND COMPANY (US) 2005-07-12 US disclosed
US-6743777-B1 TRISPHENYL ACYL DERIVATIVES OF THE ECHINOCANDIN CLASS; CANDIDA ALBICANS; ANTIFUNGAL AND ANTIPARASITIC; CYCLIC HEXAPEPTIDES HAVING UNIQUE SIDE CHAIN ACYL GROUP ELI LILLY AND COMPANY 2004-06-01 US disclosed
US-20030220236-A1 Cyclic peptide antifungal agents and process for preparation thereof ELI LILLY AND COMPANY 2003-11-27 US disclosed
EP-0744405-B1 Cyclic peptide antifungal agents LILLY CO ELI (US) 2003-07-16 EP disclosed
EP-0736541-B1 Cyclic hexapeptide antifungal agents LILLY CO ELI (US) 2002-11-27 EP disclosed
EP-0561639-B1 Cyclic peptide antifungal agents and process for preparation thereof LILLY CO ELI (US) 2002-05-15 EP disclosed
US-6384013-B1 HETEROCYCLIC PEPTIDE FUNGICIDES ELI LILLY AND COMPANY 2002-05-07 US disclosed
US-5965525-A FOR INHIBITING FUNGAL AND PARASITIC ACTIVITIES ELI LILLY AND COMPANY (US) 1999-10-12 US disclosed
US-5932543-A INHIBITING FUNGAL AND PARASITIC ACTIVITY ELI LILLY AND COMPANY (US) 1999-08-03 US disclosed
CN-1036715-C Cyclic peptide antifungal agents and process for preparation thereof LILLY CO ELI (US) 1997-12-17 CN disclosed
US-5652213-A CYCLIC HEXAPEPTIDE FUNGICIDES, PARASITICIDES ELI LILLY AND COMPANY (US) 1997-07-29 US disclosed
US-5646111-A Cyclic peptide antifungal Agents ELI LILLY AND COMPANY (US) 1997-07-08 US disclosed
WO-1996037510-A1 CYCLIC PEPTIDE ANTIFUNGAL AGENTS ELI LILLY AND COMPANY (US) 1996-11-28 WO disclosed
EP-0744405-A2 Cyclic peptide antifungal agents ELI LILLY AND COMPANY (US) 1996-11-27 EP disclosed
WO-1996031228-A1 CYCLIC PEPTIDE ANTIFUNGAL AGENTS ELI LILLY AND COMPANY (US) 1996-10-10 WO disclosed
EP-0736541-A1 Cyclic hexapeptide antifungal agents ELI LILLY AND COMPANY (US) 1996-10-09 EP disclosed
EP-0561639-A1 Cyclic peptide antifungal agents and process for preparation thereof ELI LILLY AND COMPANY (US) 1993-09-22 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-20030220236-A1 Cyclic peptide antifungal agents and process for preparation thereof NGLY1, HM13, PTMS NQO1 4728/4885ACACB 4323/4885TSHR 2226/4885
US-20050181984-A1 Cyclic peptide antifungal agents and process for preparation thereof NGLY1, PTMS, HM13 NQO1 4730/4885ACACB 3654/4885TSHR 1713/4885

“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.