SCHEMBL6627795

SCHEMBL6627795

COC(=O)C1(CCCSC)CCCC1

nearest known ligand 0.63

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CYP4F2 P78329 1/20 0.63
CYP4A11 Q02928 1/20 0.63
NPSR1 Q6W5P4 1/20 0.38
ITGB1 P05556 1/20 0.34
ITGA4 P13612 1/20 0.34
ALDH1A1 P00352 1/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
CETP P11597 2/20 0.31
P2RX7 Q99572 1/20 0.31
MAPT P10636 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
SCHEMBL6582287 0.95 CYP4F2 (0.66) CYP4F2CYP4A11NPSR1ITGB1ITGA4
SCHEMBL6628381 0.92 CYP4F2 (0.61) CYP4F2CYP4A11NPSR1ITGB1ITGA4
SCHEMBL6631820 0.89 CYP4F2 (0.57) CYP4F2CYP4A11NPSR1ITGB1ITGA4
SCHEMBL8281782 0.88 CYP4F2 (0.56) CYP4F2CYP4A11NPSR1ITGB1ITGA4
SCHEMBL11088776 0.80 CYP4F2 (0.69) CYP4F2CYP4A11NPSR1ITGB1ITGA4
SCHEMBL6582646 0.80 KMT2A (0.45) CYP4F2CYP4A11ALDH1A1MEN1KMT2A
SCHEMBL22070954 0.79 CYP4F2 (0.96) CYP4F2CYP4A11NPSR1ITGB1ITGA4
SCHEMBL6628282 0.79 CYP4F2 (0.67) CYP4F2CYP4A11NPSR1ALDH1A1MEN1
SCHEMBL3150942 0.79 CYP4F2 (0.72) CYP4F2CYP4A11NPSR1MEN1KMT2A
SCHEMBL15572899 0.78 CYP4F2 (0.51) CYP4F2CYP4A11NPSR1ALDH1A1MEN1

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 CYP4F2 2193/4885CYP4A11 1183/4885NPSR1 1942/4885
US-20040210051-A1 N-alkanoylphenylalanine derivatives VCAM1, ICAM1, CD59 CYP4F2 1986/4885CYP4A11 1935/4885NPSR1 1526/4885

“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.