SCHEMBL867349

SCHEMBL867349

CN(C)c1cc(C#N)ccc1[N+](=O)[O-]

nearest known ligand 0.54

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 4/20 0.54
MAPT P10636 8/20 0.46
KDM4E B2RXH2 1/20 0.43
ALDH1A1 P00352 1/20 0.43
HTT P42858 1/20 0.43
HCAR3 P49019 1/20 0.43
KAT2B Q92831 1/20 0.42
MERTK Q12866 2/20 0.40
KMT2A Q03164 1/20 0.40
LMNA P02545 1/20 0.40
PKM P14618 1/20 0.40
MAPK1 P28482 2/20 0.39
TDP1 Q9NUW8 1/20 0.39
RAB9A P51151 1/20 0.38

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
SCHEMBL4302467 0.87 VCAM1 (0.58) VCAM1MAPTKDM4EALDH1A1HTT
SCHEMBL29686621 0.83 VCAM1 (0.48) VCAM1MAPTKDM4EALDH1A1HTT
SCHEMBL26121812 0.83 VCAM1 (0.48) VCAM1MAPTKDM4EALDH1A1HTT
SCHEMBL22392061 0.79 VCAM1 (0.43) VCAM1MAPTHTTKAT2BMERTK
SCHEMBL4477143 0.78 VCAM1 (0.70) VCAM1MAPTKAT2BMERTKKMT2A
SCHEMBL1026558 0.77 MAPT (0.64) VCAM1MAPTALDH1A1KAT2BMERTK
SCHEMBL16953147 0.77 VCAM1 (0.59) VCAM1MAPTKAT2BMERTKKMT2A
SCHEMBL4385438 0.75 VCAM1 (0.61) VCAM1MAPTALDH1A1HTTKAT2B
SCHEMBL16958448 0.75 VCAM1 (0.49) VCAM1MAPTKAT2BMERTKKMT2A
SCHEMBL19639797 0.74 VCAM1 (0.48) VCAM1MAPTALDH1A1KAT2BMERTK

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
US-9974782-B2 Phosphodiesterase inhibitors and uses thereof THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2018-05-22 US disclosed
US-9974782-B2 Phosphodiesterase inhibitors and uses thereof THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2018-05-22 US disclosed
US-20170216275-A1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2017-08-03 US disclosed
US-20170216275-A1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2017-08-03 US disclosed
US-9422242-B2 Phosphodiesterase inhibitors and uses thereof THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2016-08-23 US disclosed
US-20150080394-A1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF COLUMBIA UNIVERSITY (US) 2015-03-19 US disclosed
US-20150080394-A1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF COLUMBIA UNIVERSITY (US) 2015-03-19 US disclosed
EP-2379076-B1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF UNIV COLUMBIA (US) 2014-11-12 EP disclosed
EP-2379076-B1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF UNIV COLUMBIA (US) 2014-11-12 EP disclosed
US-8697875-B2 Phosphodiesterase inhibitors and uses thereof THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2014-04-15 US disclosed
US-20120076732-A1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2012-03-29 US disclosed
EP-2379076-A1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF The Trustees of Columbia University in the City of New York (US) 2011-10-26 EP disclosed
WO-2010074783-A1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2010-07-01 WO disclosed
WO-2010074783-A1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2010-07-01 WO 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-20120076732-A1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF PDE7A, PDE5A, PDE4A VCAM1 1119/4885MAPT 1282/4885KDM4E 1362/4885
US-20150080394-A1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF PDE7A, PDE5A, PDE4A VCAM1 1119/4885MAPT 1282/4885KDM4E 1362/4885
US-20170216275-A1 PHOSPHODIESTERASE INHIBITORS AND USES THEREOF PDE7A, PDE5A, PDE4A VCAM1 1119/4885MAPT 1282/4885KDM4E 1362/4885

“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.