SCHEMBL71040

SCHEMBL71040

Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)O)cc2Cl)c2ccccc21

nearest known ligand 0.57

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 8/20 0.57
ITGA4 P13612 8/20 0.57
MAOB P27338 2/20 0.49
S1PR2 O95136 1/20 0.48
LMNA P02545 2/20 0.47
MITF O75030 1/20 0.46
ALDH1A1 P00352 1/20 0.46
MAPT P10636 1/20 0.46
KMT2A Q03164 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
NR4A2 P43354 1/20 0.44
POLB P06746 1/20 0.44
HDAC1 Q13547 1/20 0.44
HDAC6 Q9UBN7 1/20 0.44

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
SCHEMBL71415 0.91 ITGB1 (0.60) ITGB1ITGA4MAOBS1PR2LMNA
SCHEMBL3579447 0.87 ITGB1 (0.56) ITGB1ITGA4MAOBS1PR2LMNA
SCHEMBL2431865 0.85 ITGB1 (0.57) ITGB1ITGA4MAOBLMNAMITF
SCHEMBL91608 0.83 MAOB (0.54) ITGB1ITGA4MAOBLMNAMITF
SCHEMBL14591764 0.81 ITGB1 (0.57) ITGB1ITGA4MAOBS1PR2LMNA
SCHEMBL2435704 0.80 ITGB1 (0.51) ITGB1ITGA4LMNAMITFALDH1A1
SCHEMBL14491728 0.80 KDM4E (0.48) ITGB1ITGA4S1PR2ALDH1A1NPSR1
SCHEMBL4946444 0.79 MAOB (0.58) MAOBLMNAMITFALDH1A1MAPT
SCHEMBL92369 0.79 RAB9A (0.64) MAOBLMNAMITFALDH1A1MAPT
SCHEMBL2429977 0.79 ITGB1 (0.50) ITGB1ITGA4MAPTKMT2APOLB

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 35 patents — showing the first 20. 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
EP-1650205-B1 CYCLOHEXANECARBOXYLIC ACID COMPOUND DAIICHI SANKYO CO LTD (JP) 2012-04-25 EP disclosed
US-8129366-B2 VLA-4 inhibitory drug DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-03-06 US disclosed
EP-1346982-B1 VLA-4 INHIBITORS DAIICHI SEIYAKU CO (JP) 2011-09-14 EP disclosed
US-7893279-B2 Cyclohexanecarboxylic acid compound DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2011-02-22 US disclosed
US-7691894-B2 Cyclohexanecarboxylic acid compound DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2010-04-06 US disclosed
US-20100076202-A1 METHOD FOR PRODUCING PYRROLIDINE DERIVATIVE DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2010-03-25 US disclosed
US-20100076202-A1 METHOD FOR PRODUCING PYRROLIDINE DERIVATIVE DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2010-03-25 US disclosed
US-20100076202-A1 METHOD FOR PRODUCING PYRROLIDINE DERIVATIVE DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2010-03-25 US disclosed
US-20070105935-A1 Process for producing pyrrolidine derivative DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-05-10 US disclosed
EP-1757602-A1 VLA-4 INHIBITOR DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-02-28 EP disclosed
US-7157487-B2 Vla-4 inhibitors DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-01-02 US disclosed
US-7157487-B2 Vla-4 inhibitors DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-01-02 US disclosed
US-7157487-B2 Vla-4 inhibitors DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-01-02 US disclosed
EP-1698611-A1 PROCESS FOR PRODUCING PHENYLACETIC ACID DERIVATIVE DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2006-09-06 EP disclosed
EP-1698621-A1 METHOD FOR PRODUCING PYRROLIDINE DERIVATIVE DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2006-09-06 EP disclosed
EP-1650205-A1 CYCLOHEXANECARBOXYLIC ACID COMPOUND DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2006-04-26 EP disclosed
US-20040110945-A1 Vla-4 inhibitors DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-06-10 US disclosed
EP-1346982-A1 VLA-4 INHIBITORS DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-09-24 EP 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 (5 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 ITGB1 16/4885ITGA4 3/4885MAOB 2184/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 ITGB1 13/4885ITGA4 3/4885MAOB 2935/4885
US-20100076202-A1 METHOD FOR PRODUCING PYRROLIDINE DERIVATIVE ALDH18A1, PLAAT4, ACSL4 ITGB1 820/4885ITGA4 28/4885MAOB 2226/4885
US-20040110945-A1 Vla-4 inhibitors VCAM1, ITGA1, ITGB4 ITGB1 5/4885ITGA4 4/4885MAOB 2580/4885
US-20070105935-A1 Process for producing pyrrolidine derivative ACSL4, ALDH18A1, LTA ITGB1 2327/4885ITGA4 287/4885MAOB 3101/4885

“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.