SCHEMBL5151618

SCHEMBL5151618

COC(=O)c1ccc(N(C)CC2CCCN2)c([N+](=O)[O-])c1

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ HPGD P15428 3/20 0.50
▸ VCAM1 P19320 1/20 0.46
▸ ALDH1A1 P00352 5/20 0.45
▸ HCAR3 P49019 3/20 0.44
▸ MAPT P10636 2/20 0.42
▸ SMN1; SMN2 Q16637 2/20 0.41
▸ NPSR1 Q6W5P4 1/20 0.41
▸ LMNA P02545 2/20 0.40
▸ KMT2A Q03164 2/20 0.39
▸ MEN1 O00255 1/20 0.39
▸ NPC1 O15118 1/20 0.39
▸ HTT P42858 1/20 0.39
▸ RAB9A P51151 1/20 0.39
▸ POLB P06746 1/20 0.39

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
SCHEMBL5151446 0.79 CHRNB4 (0.50) HPGDVCAM1ALDH1A1MAPTSMN1; SMN2
SCHEMBL5152624 0.78 GHSR (0.43) HPGDALDH1A1SMN1; SMN2NPC1
SCHEMBL15618541 0.75 HTT (0.64) HPGDVCAM1ALDH1A1HCAR3MAPT
SCHEMBL1110902 0.75 HCAR3 (0.70) HPGDVCAM1ALDH1A1HCAR3MAPT
SCHEMBL5155000 0.74 HPGD (0.44) HPGDVCAM1ALDH1A1HCAR3MAPT
SCHEMBL31480101 0.72 HPGD (0.56) HPGDVCAM1ALDH1A1HCAR3MAPT
SCHEMBL4205262 0.71 VCAM1 (0.59) HPGDVCAM1ALDH1A1HCAR3MAPT
SCHEMBL3042972 0.71 GHSR (0.45) HPGDALDH1A1SMN1; SMN2KMT2AMEN1
Hydrochloric Acid SCHEMBL3039132 0.71 GHSR (0.45) HPGDALDH1A1SMN1; SMN2KMT2AMEN1
SCHEMBL5152807 0.70 CHRNB4 (0.52) —

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 HPGD 4160/4885VCAM1 1/4885ALDH1A1 146/4885
US-20070054909-A1 VLA-4 inhibitor compounds VCAM1, ITGB4, ICAM1 HPGD 4172/4885VCAM1 1/4885ALDH1A1 120/4885
US-20040229858-A1 VLA-4 inhibitor compounds VCAM1, ICAM1, ITGB4 HPGD 4207/4885VCAM1 1/4885ALDH1A1 135/4885

“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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