SCHEMBL3833596

SCHEMBL3833596

CCC(c1ccc(Nc2nccc3ccncc23)cc1)[C@H](NC1=C(SC(C)C)C(=O)C1(C)C)C(=O)O

nearest known ligand 0.32

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.32
NPC1 O15118 1/20 0.32
RAB9A P51151 1/20 0.32
KMT2A Q03164 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
ITGB1 P05556 1/20 0.32
ITGA4 P13612 1/20 0.32
HIPK2 Q9H2X6 1/20 0.31
CSNK2A1 P68400 3/20 0.30
CSNK2A2 P19784 2/20 0.30
CSNK2B P67870 2/20 0.30
HDAC3 O15379 1/20 0.30
HDAC1 Q13547 1/20 0.30
HDAC6 Q9UBN7 1/20 0.30

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
SCHEMBL5574152 0.90 ITGB1 (0.42) MEN1NPC1RAB9AKMT2ASMN1; SMN2
SCHEMBL3836320 0.89 ITGB1 (0.36) ITGB1ITGA4
SCHEMBL2978080 0.83 ITGB1 (0.45) ITGB1ITGA4
SCHEMBL3836800 0.82 ITGB1 (0.34) ITGB1ITGA4
SCHEMBL3833601 0.81 ITGB1 (0.32) MEN1NPC1RAB9AKMT2ASMN1; SMN2
SCHEMBL3833845 0.80 ITGB1 (0.38) ITGB1ITGA4
SCHEMBL3833591 0.79 ITGB1 (0.40) ITGB1ITGA4HDAC3HDAC1HDAC6
SCHEMBL5149368 0.79 ITGB1 (0.34) MEN1NPC1RAB9AKMT2ASMN1; SMN2
SCHEMBL3833793 0.78 ITGB1 (0.38) ITGB1ITGA4
SCHEMBL6131672 0.78 ITGB1 (0.38) ITGB1ITGA4CSNK2A1CSNK2A2CSNK2B

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-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

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-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 MEN1 4719/4885NPC1 2531/4885RAB9A 2226/4885

“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.