SCHEMBL91568

SCHEMBL91568

COc1cc(C)ccc1NC(=O)c1nccc2ccccc12

nearest known ligand 0.54

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
EPHX1 P07099 2/20 0.49
NPC1 O15118 3/20 0.48
RAB9A P51151 3/20 0.48
KMT2A Q03164 6/20 0.47
MEN1 O00255 5/20 0.47
LPAR1 Q92633 3/20 0.47
ALDH1A1 P00352 2/20 0.47
TP53 P04637 1/20 0.47
MAPT P10636 1/20 0.47
TSHR P16473 1/20 0.47
KDM4E B2RXH2 1/20 0.47
HPGD P15428 1/20 0.46
GAA P10253 1/20 0.46
HTT P42858 1/20 0.46
POLB P06746 2/20 0.46
LMNA P02545 1/20 0.45
AHR P35869 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
TDP1 Q9NUW8 1/20 0.45

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
SCHEMBL91551 0.87 RAB9A (0.51) NPC1RAB9AKMT2AMEN1ALDH1A1
SCHEMBL91540 0.83 RAB9A (0.55) NPC1RAB9AKMT2AMEN1TP53
SCHEMBL91549 0.83 RAB9A (0.62) NPC1RAB9AKMT2AMEN1ALDH1A1
SCHEMBL92276 0.83 KMT2A (0.44) NPC1RAB9AKMT2AMEN1ALDH1A1
SCHEMBL92220 0.81 RAB9A (0.59) EPHX1NPC1RAB9AKMT2AMEN1
SCHEMBL6037559 0.77 RAB9A (0.61) NPC1RAB9AKMT2AMEN1TP53
SCHEMBL92544 0.77 MAPT (0.58) TP53MAPTPOLBLMNASMN1; SMN2
SCHEMBL92253 0.77 HIF1A (0.76) EPHX1KMT2AMEN1ALDH1A1MAPT
SCHEMBL91601 0.76 KDM4E (0.54) EPHX1KMT2AMEN1LPAR1ALDH1A1
SCHEMBL16071443 0.74 EPHX1 (0.76) EPHX1NPC1RAB9AKMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130065882-A1 VLA-4 inhibitory drug MACHINAGA NOBUO (JP) 2013-03-14 US disclosed
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 (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-20120157437-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 EPHX1 2783/4885NPC1 680/4885RAB9A 1503/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 EPHX1 2558/4885NPC1 551/4885RAB9A 1491/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 EPHX1 3733/4885NPC1 624/4885RAB9A 1187/4885

“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.