SCHEMBL5152836

SCHEMBL5152836

CCOC(=O)CN1CCN(CCN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 3/20 0.42
KCNJ1 P48048 1/20 0.42
KCNH2 Q12809 1/20 0.42
KMT2A Q03164 5/20 0.42
MEN1 O00255 4/20 0.42
RAB9A P51151 2/20 0.42
NPC1 O15118 1/20 0.42
MTOR P42345 1/20 0.42
MAPT P10636 2/20 0.41
KDM4E B2RXH2 1/20 0.41
HRH2 P25021 1/20 0.41
HRH1 P35367 1/20 0.41
LMNA P02545 2/20 0.41
MAPK1 P28482 2/20 0.41
ALDH1A1 P00352 2/20 0.41
GAA P10253 1/20 0.41
L3MBTL1 Q9Y468 2/20 0.40
SMN1; SMN2 Q16637 2/20 0.39
MITF O75030 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
SCHEMBL14185992 0.73 KMT2A (0.47) SIGMAR1KMT2AMEN1MAPTKDM4E
SCHEMBL12549292 0.70 SMN1; SMN2 (0.48) SIGMAR1KCNJ1KCNH2RAB9AMAPT
SCHEMBL7017836 0.69 MAPT (0.53) KMT2AMEN1MAPTKDM4ELMNA
SCHEMBL10036407 0.69 ALDH1A1 (0.63) KMT2AMEN1MAPTLMNAMAPK1
SCHEMBL2662051 0.69 MGLL (0.58) MAPTLMNAALDH1A1SMN1; SMN2
SCHEMBL7009534 0.69 KMT2A (0.60) KMT2AMEN1MAPTHRH2HRH1
SCHEMBL2661839 0.69 ALDH1A1 (0.60) KMT2AMEN1MAPTKDM4ELMNA
SCHEMBL10036387 0.68 ALDH1A1 (0.57) KMT2AMEN1MAPTKDM4ELMNA
SCHEMBL17669679 0.68 ALDH1A1 (0.48) SIGMAR1KCNJ1KCNH2KMT2ARAB9A
SCHEMBL13717956 0.67 VCAM1 (0.55) KMT2AMEN1RAB9ANPC1MAPT

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
CN-1391473-A VLA-4 inhibitor compounds DAIICHI SEIYAKU CO (JP) 2003-01-15 CN 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-20070054909-A1 VLA-4 inhibitor compounds VCAM1, ITGB4, ICAM1 SIGMAR1 3649/4885KCNJ1 1874/4885KCNH2 1431/4885
US-20040229858-A1 VLA-4 inhibitor compounds VCAM1, ICAM1, ITGB4 SIGMAR1 3739/4885KCNJ1 1875/4885KCNH2 1404/4885

“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.