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SCHEMBL12799327

SCHEMBL12799327

CCOCCOCC(=O)C[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)CCCOCCOCCOCCO[C@H]1[C@H](OC)[C@@H](OC)[C@@H](O[C@H]2[C@H](OC)[C@@H](OC)[C@H](O[C@H]3[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@H](O[C@H]5[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H](OC)O[C@@H]5COS(=O)(=O)O)O[C@@H]4C(=O)O)O[C@@H]3COS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@@H]1COS(=O)(=O)O

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ MDK P21741 4/20 0.49
▸ SERPINC1 P01008 1/20 0.40
▸ FOLH1 Q04609 6/20 0.38
▸ CAPN1 P07384 2/20 0.38
▸ PKM P14618 2/20 0.38
▸ F2 P00734 1/20 0.37
▸ PRSS1 P07477 1/20 0.37
▸ PRSS2 P07478 1/20 0.37
▸ PRSS3 P35030 1/20 0.37
▸ TPSAB1 Q15661 1/20 0.37
▸ TDP1 Q9NUW8 1/20 0.37
▸ FGF1 P05230 1/20 0.37
▸ FGF2 P09038 1/20 0.37
▸ VEGFA P15692 1/20 0.37
▸ HPSE Q9Y251 1/20 0.37
▸ HSP90AB1 P08238 1/20 0.36
▸ CASP3 P42574 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
SCHEMBL12799305 1.00 MDK (0.49) MDKSERPINC1FOLH1CAPN1PKM
SCHEMBL4732448 0.96 MDK (0.49) MDKSERPINC1FOLH1CAPN1PKM
SCHEMBL12458589 0.94 MDK (0.51) MDKSERPINC1FOLH1CAPN1PKM
SCHEMBL13551197 0.85 MDK (0.49) MDKSERPINC1FOLH1CAPN1PKM
SCHEMBL29435448 0.81 MDK (0.53) MDKSERPINC1CAPN1F2PRSS1
SCHEMBL12458601 0.80 F2 (0.43) MDKF2
SCHEMBL12458591 0.77 F2 (0.42) MDKFOLH1CAPN1F2CASP3
SCHEMBL12458604 0.77 F2 (0.42) MDKFOLH1CAPN1F2CASP3
SCHEMBL6973693 0.77 F2 (0.42) MDKSERPINC1FOLH1PKMF2
SCHEMBL12799348 0.76 F2 (0.45) MDKFOLH1F2PRSS1PRSS2

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-8445450-B2 Antithrombotic dual inhibitors comprising a biotin residue MERCK SHARP & DOHME B.V. (NL) 2013-05-21 — — US disclosed
US-20120245109-A1 ANTITHROMBOTIC DUAL INHIBITORS COMPRISING A BIOTIN RESIDUE MSD OSS B.V. (NL) 2012-09-27 — — 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-20120245109-A1 ANTITHROMBOTIC DUAL INHIBITORS COMPRISING A BIOTIN RESIDUE TBXA2R, MC3R, BRS3 MDK 4776/4885SERPINC1 4/4885FOLH1 2786/4885

“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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