SCHEMBL91601

SCHEMBL91601

COc1cc(C)ccc1NC(=O)c1nn(C)c2ccccc12

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.54
LCK P06239 1/20 0.52
CSK P41240 1/20 0.52
MEN1 O00255 5/20 0.49
KMT2A Q03164 5/20 0.49
POLB P06746 1/20 0.49
TDP1 Q9NUW8 1/20 0.49
LPAR1 Q92633 3/20 0.48
EPHX1 P07099 1/20 0.48
ROCK2 O75116 1/20 0.48
ROCK1 Q13464 1/20 0.48
TP53 P04637 1/20 0.47
ALDH1A1 P00352 4/20 0.47
HSD17B10 Q99714 2/20 0.47
CYP3A4 P08684 1/20 0.47
TSHR P16473 1/20 0.47
MAPK1 P28482 1/20 0.47
HIF1A Q16665 1/20 0.46
HPGD P15428 2/20 0.46
LMNA P02545 1/20 0.46

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
SCHEMBL91590 0.86 ALDH1A1 (0.55) KDM4ELCKCSKMEN1KMT2A
SCHEMBL10273937 0.84 THRB (0.56) KDM4ELCKCSKMEN1KMT2A
SCHEMBL91600 0.84 SMN1; SMN2 (0.55) KDM4ELCKCSKMEN1KMT2A
SCHEMBL91598 0.84 KDM4E (0.51) KDM4ELCKCSKMEN1KMT2A
SCHEMBL14772008 0.81 KDM4E (0.50) KDM4ELCKCSKROCK1ALDH1A1
SCHEMBL92336 0.79 MEN1 (0.55) MEN1KMT2APOLBLPAR1EPHX1
SCHEMBL91595 0.78 KDM4E (0.58) KDM4ELCKCSKROCK1ALDH1A1
SCHEMBL92253 0.78 HIF1A (0.76) KDM4EMEN1KMT2AEPHX1ALDH1A1
SCHEMBL4252581 0.76 KDM4E (0.53) KDM4ELCKCSKMEN1KMT2A
SCHEMBL14591871 0.76 KDM4E (0.50) KDM4ELCKCSKROCK2ROCK1

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 KDM4E 983/4885LCK 4037/4885CSK 4307/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 KDM4E 996/4885LCK 3617/4885CSK 4171/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 KDM4E 1607/4885LCK 4357/4885CSK 4161/4885

“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.