SCHEMBL5150028

SCHEMBL5150028

COc1cc(CC(=O)CNC(C)Oc2ccc(C(=O)O)cc2N)ccc1NC(=O)Nc1ccccc1F

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ PYGL P06737 4/20 0.45
▸ ALDH1A1 P00352 1/20 0.45
▸ ITGA4 P13612 7/20 0.42
▸ KMT2A Q03164 4/20 0.41
▸ MEN1 O00255 3/20 0.41
▸ ITGB1 P05556 1/20 0.41
▸ NPC1 O15118 3/20 0.40
▸ RAB9A P51151 3/20 0.40
▸ SMN1; SMN2 Q16637 1/20 0.40
▸ KDM4E B2RXH2 2/20 0.39
▸ CASP3 P42574 1/20 0.39
▸ SENP7 Q9BQF6 1/20 0.39
▸ MAPT P10636 1/20 0.39
▸ HTT P42858 1/20 0.39
▸ HDAC1 Q13547 1/20 0.38

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
SCHEMBL5152073 0.94 PYGL (0.45) PYGLALDH1A1ITGA4KMT2AMEN1
SCHEMBL5149809 0.91 ITGA4 (0.50) ITGA4KMT2AMEN1ITGB1NPC1
SCHEMBL5155630 0.90 PYGL (0.45) PYGLALDH1A1ITGA4KMT2AMEN1
SCHEMBL5157084 0.89 ALDH1A1 (0.46) PYGLALDH1A1ITGA4KMT2AMEN1
SCHEMBL5151895 0.86 GAA (0.44) PYGLALDH1A1ITGA4KMT2AMEN1
SCHEMBL5150320 0.85 PYGL (0.48) PYGLALDH1A1ITGA4KMT2AMEN1
SCHEMBL5150075 0.85 ITGA4 (0.48) ALDH1A1ITGA4KMT2AMEN1ITGB1
SCHEMBL5150020 0.84 PYGL (0.45) PYGLALDH1A1ITGA4KMT2AMEN1
SCHEMBL5152504 0.83 PYGL (0.45) PYGLALDH1A1ITGA4KMT2AMEN1
SCHEMBL5150105 0.83 PYGL (0.44) PYGLALDH1A1ITGA4KMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070054909-A1 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-03-08 — — US disclosed
US-7179819-B2 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-02-20 — — US disclosed
US-20040229858-A1 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-11-18 — — US disclosed
US-6756378-B2 BENZYL -UREA, -THIOUREA, OR -GUANIDINE DERIVATIVES THAT INHIBIT THE BINDING OF LIGANDS TO ALPHA 4 BETA 1 INTEGRIN (VLA-4) PHARMACOPEIA DRUG DISCOVERY, INC. 2004-06-29 — — US disclosed
US-20030078249-A1 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-04-24 — — 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 (3 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-20030078249-A1 VLA-4 inhibitor compounds VCAM1, ICAM1, ITGA4 PYGL 1293/4885ALDH1A1 146/4885ITGA4 3/4885
US-20070054909-A1 VLA-4 inhibitor compounds VCAM1, ITGB4, ICAM1 PYGL 1273/4885ALDH1A1 120/4885ITGA4 4/4885
US-20040229858-A1 VLA-4 inhibitor compounds VCAM1, ICAM1, ITGB4 PYGL 1448/4885ALDH1A1 135/4885ITGA4 5/4885

“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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