SCHEMBL12094377

SCHEMBL12094377

CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1

nearest known ligand 0.40

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ HTR2A P28223 1/20 0.40
▸ PTPN1 P18031 4/20 0.39
▸ FURIN P09958 2/20 0.39
▸ SSTR3 P32745 1/20 0.38
▸ CASP3 P42574 2/20 0.38
▸ SIRT2 Q8IXJ6 5/20 0.38
▸ SIRT1 Q96EB6 3/20 0.38
▸ SIRT3 Q9NTG7 3/20 0.38
▸ MAP1LC3B Q9GZQ8 1/20 0.37
▸ SIRT5 Q9NXA8 1/20 0.37

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
SCHEMBL12944195 1.00 HTR2A (0.40) HTR2APTPN1FURINSSTR3CASP3
SCHEMBL29414597 1.00 HTR2A (0.40) HTR2APTPN1FURINSSTR3CASP3
SCHEMBL29579452 1.00 HTR2A (0.40) HTR2APTPN1FURINSSTR3CASP3
SCHEMBL13110590 1.00 HTR2A (0.40) HTR2APTPN1FURINSSTR3CASP3
SCHEMBL19731720 1.00 HTR2A (0.40) HTR2APTPN1FURINSSTR3CASP3
SCHEMBL2734925 1.00 HTR2A (0.40) HTR2APTPN1FURINSSTR3CASP3
SCHEMBL13830646 1.00 HTR2A (0.40) HTR2APTPN1FURINSSTR3CASP3
Trifluoroacetic Acid SCHEMBL31096968 0.96 PTPN1 (0.43) HTR2APTPN1FURINSSTR3CASP3
SCHEMBL15088221 0.96 HTR2A (0.40) HTR2APTPN1SSTR3SIRT2SIRT1
SCHEMBL13311064 0.94 FURIN (0.39) HTR2APTPN1FURINSSTR3SIRT2

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-8952147-B2 Conjugates, preparation thereof, and therapeutic use thereof SANOFI (FR) 2015-02-10 — — US disclosed
US-20120225089-A1 NOVEL CONJUGATES, PREPARATION THEREOF, AND THERAPEUTIC USE THEREOF SANOFI (FR) 2012-09-06 — — 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-20120225089-A1 NOVEL CONJUGATES, PREPARATION THEREOF, AND THERAPEUTIC USE THEREOF ERG28, CARS1, FOLH1 HTR2A 4301/4885PTPN1 3942/4885FURIN 535/4885

“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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