SCHEMBL5150125

SCHEMBL5150125

COC(=O)c1ccc(OC(F)(C(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)c(C)c2)N2CCCC2)cc1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 6/20 0.44
TP53 P04637 3/20 0.41
RXFP1 Q9HBX9 2/20 0.41
CNR2 P34972 1/20 0.41
LMNA P02545 3/20 0.40
MAPT P10636 2/20 0.40
RAB9A P51151 2/20 0.40
GAA P10253 2/20 0.40
NPC1 O15118 1/20 0.40
HRH3 Q9Y5N1 1/20 0.38
ALDH1A1 P00352 3/20 0.38
MEN1 O00255 3/20 0.38
KMT2A Q03164 3/20 0.38
TSHR P16473 2/20 0.38
ATM Q13315 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
POLB P06746 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
SCHEMBL5152020 0.93 ITGA4 (0.52) ITGA4TP53CNR2LMNAMAPT
SCHEMBL5151820 0.92 RAB9A (0.48) ITGA4LMNAMAPTRAB9AGAA
SCHEMBL5152120 0.91 ITGA4 (0.54) ITGA4TP53RXFP1LMNAMAPT
SCHEMBL5152799 0.91 ITGA4 (0.43) ITGA4LMNAMAPTRAB9AGAA
SCHEMBL5153046 0.91 MAPT (0.45) ITGA4LMNAMAPTRAB9ANPC1
SCHEMBL5151831 0.89 P2RY1 (0.47) MAPTRAB9AGAANPC1ALDH1A1
SCHEMBL5151939 0.88 ITGA4 (0.50) ITGA4MAPTRAB9AGAANPC1
SCHEMBL5149635 0.86 MAPT (0.56) ITGA4MAPTRAB9ANPC1MEN1
SCHEMBL5153516 0.85 ITGA4 (0.48) ITGA4TP53LMNAMAPTRAB9A
SCHEMBL6210735 0.85 ITGA4 (0.50) ITGA4LMNAMAPTRAB9ANPC1

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 ITGA4 3/4885TP53 1309/4885RXFP1 3109/4885
US-20070054909-A1 VLA-4 inhibitor compounds VCAM1, ITGB4, ICAM1 ITGA4 4/4885TP53 1266/4885RXFP1 3043/4885
US-20040229858-A1 VLA-4 inhibitor compounds VCAM1, ICAM1, ITGB4 ITGA4 5/4885TP53 1167/4885RXFP1 2990/4885

“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.