Sugi Predict

Sugi Predict / Compounds / SCHEMBL3835880

SCHEMBL3835880

SCHEMBL3835880

CCOC(=O)[C@H](Cc1ccc(Nc2nc(C)cc3ccncc23)cc1)NC1=CC(=O)C12CCCCC2

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 11/20 0.46
▸ ITGA4 P13612 11/20 0.46
▸ ELANE P08246 1/20 0.34
▸ CYP3A4 P08684 2/20 0.33
▸ CYP2C9 P11712 2/20 0.33
▸ KDM4E B2RXH2 2/20 0.33
▸ MAPT P10636 2/20 0.33
▸ NPSR1 Q6W5P4 2/20 0.33
▸ CYP1A2 P05177 1/20 0.33
▸ CYP2D6 P10635 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33
▸ MEN1 O00255 3/20 0.32
▸ KMT2A Q03164 3/20 0.32
▸ THRB P10828 1/20 0.32
▸ RAB9A P51151 1/20 0.32
▸ NLRP3 Q96P20 1/20 0.32
▸ ALDH1A1 P00352 1/20 0.31
▸ HPGD P15428 1/20 0.31
▸ HSD17B10 Q99714 1/20 0.31
▸ SMN1; SMN2 Q16637 2/20 0.31

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
SCHEMBL2980605 0.92 ITGA4 (0.54) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL3832796 0.91 ITGB1 (0.47) ITGB1ITGA4ELANECYP3A4CYP2C9
SCHEMBL3835521 0.87 ITGB1 (0.46) ITGB1ITGA4CYP3A4CYP2C9
SCHEMBL5147632 0.86 ITGA4 (0.46) ITGB1ITGA4ELANECYP3A4CYP2C9
SCHEMBL6131694 0.83 ITGA4 (0.39) ITGB1ITGA4ELANECYP3A4CYP2C9
SCHEMBL6131692 0.83 ITGA4 (0.39) ITGB1ITGA4ELANECYP3A4CYP2C9
SCHEMBL4735983 0.82 ITGA4 (0.47) ITGB1ITGA4ELANECYP3A4CYP2C9
SCHEMBL4737637 0.81 ITGB1 (0.42) ITGB1ITGA4ELANENLRP3ALDH1A1
SCHEMBL4736256 0.81 ITGB1 (0.44) ITGB1ITGA4MAPTMEN1KMT2A
SCHEMBL2978998 0.80 ITGB1 (0.55) ITGB1ITGA4CYP3A4CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7531549-B2 Phenylalanine enamide derivatives UCB PHARMA, S.A. (BE) 2009-05-12 — — US disclosed
US-7501437-B2 Phenylalanine enamide derivatives UCB PHARMA, S.A. (BE) 2009-03-10 — — US disclosed
US-20070167483-A1 2-[(2-Isopropylsulfanyl-3-oxo-spiro[3.5]non-1-en-1-yl)amino]-3-[4-([2,7]naphthyridin-1-ylamino)phenyl]propanoic acid; compounds can inhibit the binding of integrins to their ligands and are of use in the prophylaxis and treatment of immuno or inflammatory disorders UCB PHARMA S.A. (BE) 2007-07-19 — — US disclosed
US-20070027174-A1 Phenylalanine Enamide Derivatives CELLTECH R&D LIMITED 2007-02-01 — — 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-20070027174-A1 Phenylalanine Enamide Derivatives PAH, HRH3, AGTR2 ITGB1 77/4885ITGA4 462/4885ELANE 420/4885
US-20070167483-A1 2-[(2-Isopropylsulfanyl-3-oxo-spiro[3.5]non-1-en-1-yl)amino]-3-[4-([2,7]naphthyridin-1-ylamino)phenyl]propanoic acid; compounds can inhibit the binding of integrins to their ligands and are of use in the prophylaxis and treatment of immuno or inflammatory disorders ITGB2, VCAM1, ITGB1 ITGB1 3/4885ITGA4 40/4885ELANE 275/4885

“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.