SCHEMBL92405

SCHEMBL92405

O=C(O)c1ccc(OC[C@@H]2C[C@@H](O)CN2)cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PKM P14618 1/20 0.44
NR4A2 P43354 3/20 0.42
NR4A1 P22736 1/20 0.42
NR4A3 Q92570 1/20 0.42
ALK Q9UM73 1/20 0.41
PLA2G4B P0C869 2/20 0.40
MAPK1 P28482 1/20 0.40
PARP15 Q460N3 1/20 0.40
PARP10 Q53GL7 1/20 0.40
PARP2 Q9UGN5 1/20 0.40
TP53 P04637 1/20 0.40
TSHR P16473 1/20 0.40
ITGB3 P05106 1/20 0.40
ITGA2B P08514 1/20 0.40
SRD5A2 P31213 1/20 0.39
NPC1 O15118 1/20 0.39
POLB P06746 1/20 0.39
RAB9A P51151 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
ALDH1A1 P00352 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
SCHEMBL14592489 0.85 MAPT (0.51) ALKMAPK1NPC1RAB9ASMN1; SMN2
SCHEMBL6979570 0.83 LTA4H (0.47) ALK
SCHEMBL7845697 0.83 LTA4H (0.47) ALK
SCHEMBL85414 0.83 KMT2A (0.48) ALKTP53RAB9AALDH1A1L3MBTL1
SCHEMBL14263801 0.82 PLA2G4B (0.43) PKMPLA2G4BMAPK1TP53TSHR
SCHEMBL4322026 0.81 LTA4H (0.56) ALK
SCHEMBL85466 0.81 ALK (0.43) ALKL3MBTL1
SCHEMBL14769269 0.81 ALK (0.43) ALKL3MBTL1
SCHEMBL6959947 0.80 PLA2G4B (0.42) PKMPLA2G4BMAPK1TP53TSHR
SCHEMBL5365043 0.80 PLA2G4B (0.42) PKMPLA2G4BMAPK1TP53TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120157437-A1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-06-21 US disclosed
US-8129366-B2 VLA-4 inhibitory drug DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-03-06 US disclosed
US-20090233901-A1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2009-09-17 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 (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-20120157437-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 PKM 4083/4885NR4A2 224/4885NR4A1 261/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 PKM 4337/4885NR4A2 252/4885NR4A1 368/4885

“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.