Sugi Predict

Sugi Predict / Compounds / SCHEMBL6626326

SCHEMBL6626326

SCHEMBL6626326

COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(Cc2ccccc2)CCCC1

nearest known ligand 0.56

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ MMP1 P03956 1/20 0.54
▸ ITGB1 P05556 4/20 0.53
▸ ITGA4 P13612 4/20 0.53
▸ ATM Q13315 2/20 0.53
▸ ALDH1A1 P00352 1/20 0.52
▸ THRB P10828 1/20 0.52
▸ CYP2C9 P11712 1/20 0.52
▸ CYP2C19 P33261 1/20 0.52
▸ HSD17B10 Q99714 1/20 0.52
▸ L3MBTL1 Q9Y468 1/20 0.51
▸ POLB P06746 1/20 0.48
▸ NLRP3 Q96P20 2/20 0.47

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
SCHEMBL6628315 0.90 ITGB1 (0.57) MMP1ITGB1ITGA4POLB
SCHEMBL27572950 0.89 MMP1 (0.52) MMP1ITGB1ITGA4ATMALDH1A1
SCHEMBL27572948 0.89 MMP1 (0.52) MMP1ITGB1ITGA4ATMALDH1A1
SCHEMBL6628979 0.85 ITGB1 (0.50) MMP1ITGB1ITGA4ATMALDH1A1
SCHEMBL6629685 0.84 ITGA4 (0.66) MMP1ITGB1ITGA4
SCHEMBL6627839 0.83 ITGA4 (0.61) ITGB1ITGA4ATML3MBTL1
SCHEMBL8230357 0.80 KMT2A (0.49) MMP1ITGB1ATMALDH1A1THRB
SCHEMBL4188510 0.80 KMT2A (0.49) MMP1ITGB1ATMALDH1A1THRB
SCHEMBL6626719 0.78 ITGB1 (0.57) MMP1ITGB1ITGA4
SCHEMBL27566950 0.78 ITGB1 (0.57) MMP1ITGB1ITGA4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040210051-A1 N-alkanoylphenylalanine derivatives CHEN LI (US) 2004-10-21 — — US disclosed
US-6806365-B2 ACTIVITY AS INHIBITORS OF BINDING BETWEEN VCAM-1 AND CELLS EXPRESSING VLA-4. SUCH COMPOUNDS ARE USEFUL FOR TREATING DISEASES WHOSE SYMPTOMS AND/OR DAMAGE ARE RELATED TO THE BINDING OF VCAM-1 TO CELLS EXPRESSING VLA-4. HOFFMANN-LA ROCHER INC. 2004-10-19 — — US disclosed
EP-1005446-B1 N-AROYLPHENYLALANINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2004-02-25 — — EP disclosed
US-20030109459-A1 N-alkanoylphenylalamine derivatives CHEN LI (US) 2003-06-12 — — US disclosed
US-6455550-B1 INHIBITORS OF BINDING BETWEEN VASCULAR CELL ADHESION MOLECULES AND CELLS EXPRESSING VLA-4 INTEGRIN; ANTIINFLAMMATORY AGENTS HOFFMANN-LA ROCHE INC. 2002-09-24 — — US disclosed
EP-1005446-A1 N-AROYLPHENYLALANINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-06-07 — — EP disclosed
WO-1999010313-A1 N-AROYLPHENYLALANINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 1999-03-04 — — WO 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-20030109459-A1 N-alkanoylphenylalamine derivatives VCAM1, ICAM1, SELL MMP1 535/4885ITGB1 14/4885ITGA4 9/4885
US-20040210051-A1 N-alkanoylphenylalanine derivatives VCAM1, ICAM1, CD59 MMP1 1204/4885ITGB1 12/4885ITGA4 10/4885

“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.