SCHEMBL21087169

SCHEMBL21087169

CC(C)(C)C(=O)Cc1ccc(CN=[N+]=[N-])cc1

nearest known ligand 0.45

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ HDAC8 Q9BY41 2/20 0.45
▸ HDAC3 O15379 1/20 0.45
▸ HDAC1 Q13547 1/20 0.45
▸ HDAC2 Q92769 1/20 0.45
▸ HDAC6 Q9UBN7 1/20 0.45
▸ HPGD P15428 1/20 0.38
▸ PPARG P37231 1/20 0.37
▸ CTBP2 P56545 1/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ CES1 P23141 1/20 0.33
▸ L3MBTL1 Q9Y468 1/20 0.33
▸ CA2 P00918 1/20 0.32

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
SCHEMBL21087161 0.84 HDAC1 (0.36) HDAC8HDAC3HDAC1HDAC2HDAC6
SCHEMBL19369663 0.81 HDAC3 (0.48) HDAC8HDAC3HDAC1HDAC2HDAC6
SCHEMBL18751674 0.80 CES1 (0.46) HPGDKDM4ECES1L3MBTL1CA2
SCHEMBL13754456 0.79 CA2 (0.50) HDAC8HDAC3HDAC1HDAC2HDAC6
SCHEMBL21118382 0.77 HDAC3 (0.45) HDAC8HDAC3HDAC1HDAC2HDAC6
SCHEMBL14551994 0.77 CYP4F2 (0.53) HDAC8HDAC3HDAC1HDAC2HDAC6
SCHEMBL11389533 0.76 HPGD (0.55) HPGDCTBP2CES1L3MBTL1
SCHEMBL17585416 0.76 HDAC3 (0.43) HDAC8HDAC3HDAC1HDAC2HDAC6
SCHEMBL14189703 0.75 HDAC3 (0.45) HDAC8HDAC3HDAC1HDAC2HDAC6
SCHEMBL21087395 0.74 CYP1A2 (0.35) HPGDPPARGCTBP2CES1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190175744-A1 INSULIN-INCRETIN CONJUGATES MERCK SHARP & DOHME CORP. (US) 2019-06-13 — — 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-20190175744-A1 INSULIN-INCRETIN CONJUGATES GIPR, GLP1R, GCGR HDAC8 1491/4885HDAC3 1100/4885HDAC1 1518/4885

“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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