SCHEMBL20956830

SCHEMBL20956830

Nc1cc(F)ccc1NC[C@@H]1C[C@H](F)CN1C(=O)O

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ HDAC1 Q13547 5/20 0.40
▸ CFD P00746 4/20 0.38
▸ ITGA4 P13612 8/20 0.36
▸ ITGB1 P05556 6/20 0.36
▸ DPP4 P27487 1/20 0.36
▸ FAP Q12884 1/20 0.36
▸ DPP8 Q6V1X1 1/20 0.36
▸ DPP9 Q86TI2 1/20 0.36
▸ DPP7 Q9UHL4 1/20 0.36
▸ HDAC2 Q92769 3/20 0.36
▸ HDAC3 O15379 3/20 0.36
▸ NCOR2 Q9Y618 2/20 0.36
▸ HDAC8 Q9BY41 1/20 0.35

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
SCHEMBL20956856 1.00 HDAC1 (0.40) HDAC1CFDITGA4ITGB1DPP4
SCHEMBL20956857 1.00 HDAC1 (0.40) HDAC1CFDITGA4ITGB1DPP4
SCHEMBL23119908 0.88 HDAC1 (0.40) HDAC1HDAC2HDAC3NCOR2HDAC8
SCHEMBL19540504 0.84 HDAC2 (0.41) HDAC1CFDITGA4ITGB1HDAC2
SCHEMBL20956735 0.82 HCAR3 (0.40) —
SCHEMBL23119916 0.82 HCAR3 (0.40) —
SCHEMBL29764647 0.81 CFD (0.36) HDAC1CFDITGA4ITGB1HDAC2
SCHEMBL20956773 0.80 CHRM3 (0.41) HDAC1DPP4DPP8DPP9DPP7
SCHEMBL20956776 0.80 CHRM3 (0.41) HDAC1DPP4DPP8DPP9DPP7
SCHEMBL20956778 0.78 HDAC1 (0.39) HDAC1HDAC2HDAC3NCOR2HDAC8

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-20190135794-A1 BENZIMIDAZOLE-LINKED INDOLE COMPOUND ACTING AS NOVEL DIVALENT IAP ANTAGONIST MEDSHINE DISCOVERY INC. (CN) 2019-05-09 — — 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-20190135794-A1 BENZIMIDAZOLE-LINKED INDOLE COMPOUND ACTING AS NOVEL DIVALENT IAP ANTAGONIST BIRC2, BIRC5, BIRC8 HDAC1 444/4885CFD 4820/4885ITGA4 4628/4885

“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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