SCHEMBL70920

SCHEMBL70920

COc1cc(CC(=O)O)ccc1NC(=O)c1csc2ccccc12

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PIN1 Q13526 3/20 0.52
PTGDR2 Q9Y5Y4 1/20 0.49
MEN1 O00255 6/20 0.49
KMT2A Q03164 6/20 0.49
MAPT P10636 4/20 0.49
NPSR1 Q6W5P4 3/20 0.49
KDM4E B2RXH2 1/20 0.49
CYP1A2 P05177 1/20 0.49
CYP2D6 P10635 1/20 0.49
HPGD P15428 1/20 0.49
CYP2C19 P33261 1/20 0.49
NR1H4 Q96RI1 1/20 0.46
NFATC1 O95644 1/20 0.45
HDAC3 O15379 1/20 0.45
HDAC4 P56524 1/20 0.45
HDAC1 Q13547 1/20 0.45
HDAC7 Q8WUI4 1/20 0.45
HDAC2 Q92769 1/20 0.45
HDAC10 Q969S8 1/20 0.45
HDAC11 Q96DB2 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
SCHEMBL72416 0.87 PIN1 (0.46) PIN1PTGDR2MEN1KMT2AMAPT
SCHEMBL73096 0.84 PTGDR2 (0.52) PIN1PTGDR2MEN1KMT2AMAPT
SCHEMBL91765 0.83 PIN1 (0.53) PIN1MEN1KMT2AMAPTNPSR1
SCHEMBL72352 0.78 POLB (0.61) PTGDR2MEN1KMT2AMAPTKDM4E
SCHEMBL91670 0.76 PIN1 (0.53) PIN1MEN1KMT2AMAPTNPSR1
SCHEMBL5151619 0.74 MAPT (0.57) MEN1KMT2AMAPTNPSR1KDM4E
SCHEMBL72046 0.74 PTGDR2 (0.51) PIN1PTGDR2MEN1KMT2AMAPT
SCHEMBL70894 0.74 PIK3CA (0.46) PIN1PTGDR2MEN1KMT2AMAPT
SCHEMBL31182035 0.74 LMNA (0.64) MEN1KMT2AMAPTSMN1; SMN2ALDH1A1
SCHEMBL31182014 0.74 PIN1 (0.68) PIN1MEN1KMT2AMAPTNPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1961750-B1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO CO LTD (JP) 2013-09-18 EP disclosed
US-20130065882-A1 VLA-4 inhibitory drug MACHINAGA NOBUO (JP) 2013-03-14 US disclosed
US-20130065882-A1 VLA-4 inhibitory drug MACHINAGA NOBUO (JP) 2013-03-14 US disclosed
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-20120157437-A1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-06-21 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-8129366-B2 VLA-4 inhibitory drug DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-03-06 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
US-20090233901-A1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2009-09-17 US disclosed
US-20090233901-A1 VLA-4 INHIBITORY DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2009-09-17 US disclosed
EP-1961750-A1 VLA-4 INHIBITORY DRUG Daiichi Sankyo Company, Limited (JP) 2008-08-27 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 (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 PIN1 4126/4885PTGDR2 458/4885MEN1 4254/4885
US-20130065882-A1 VLA-4 inhibitory drug VCAM1, ITGB4, ITGA4 PIN1 4004/4885PTGDR2 457/4885MEN1 4337/4885
US-20090233901-A1 VLA-4 INHIBITORY DRUG VCAM1, ITGB4, ITGA4 PIN1 4342/4885PTGDR2 482/4885MEN1 4226/4885

“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.