SCHEMBL129768

SCHEMBL129768

COc1c(CO)ccc2cc(-c3cc4c(cc3Cc3ccc(-c5ccccc5)cc3)OCO4)[n+](C)cc12

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 2/20 0.44
PTGS2 P35354 2/20 0.44
BCHE P06276 6/20 0.42
ACHE P22303 6/20 0.42
PREP P48147 4/20 0.42
CYP1B1 Q16678 2/20 0.41
EP300 Q09472 6/20 0.40
ALDH1A1 P00352 2/20 0.40
LMNA P02545 2/20 0.40
CYP3A4 P08684 2/20 0.40
CYP2D6 P10635 2/20 0.40
MAPT P10636 2/20 0.40
CHRM1 P11229 2/20 0.40
DRD2 P14416 2/20 0.40
TSHR P16473 2/20 0.40
ADRA2B P18089 2/20 0.40
ADRA2C P18825 2/20 0.40
RXRA P19793 2/20 0.40
DRD1 P21728 2/20 0.40
HTR2B P41595 2/20 0.40

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
SCHEMBL16189647 0.89 BCHE (0.52) BCHEACHEPREPCYP1B1EP300
SCHEMBL128827 0.87 CYP1B1 (0.40) PTGS1PTGS2BCHEACHEPREP
SCHEMBL127656 0.83 ACHE (0.38) BCHEACHEPREPCYP1B1EP300
SCHEMBL129785 0.79 ACHE (0.43) BCHEACHEPREPCYP1B1EP300
SCHEMBL128820 0.77 TARBP2 (0.35) PTGS1PTGS2BCHEACHEPREP
SCHEMBL198012 0.76 BCHE (0.49) BCHEACHEPREPCYP1B1EP300
SCHEMBL10132426 0.75 ALDH1A1 (0.50) PTGS1PTGS2BCHEACHEALDH1A1
SCHEMBL10132417 0.74 ALDH1A1 (0.49) PTGS1PTGS2BCHEACHEALDH1A1
SCHEMBL10132415 0.74 ALDH1A1 (0.54) BCHEACHEPREPCYP1B1EP300
SCHEMBL10132362 0.74 ALDH1A1 (0.51) PTGS1PTGS2BCHEACHEALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9227966-B2 Antimicrobial agents RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2016-01-05 US disclosed
US-20140315939-A1 ANTIMICROBIAL AGENTS RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2014-10-23 US disclosed
US-20120059026-A1 ANTIMICROBIAL AGENTS UNIVERSITY OF MEDICINE AND DENTISTRY OF NEW JERSEY (US) 2012-03-08 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-20120059026-A1 ANTIMICROBIAL AGENTS ZYX, Q6ZSR9, ZC3HAV1L PTGS1 2524/4885PTGS2 2553/4885BCHE 2274/4885
US-20140315939-A1 ANTIMICROBIAL AGENTS ZYX, Q6ZSR9, ZC3HAV1L PTGS1 2892/4885PTGS2 2604/4885BCHE 2271/4885

“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.