SCHEMBL12857635

SCHEMBL12857635

O=C(O)CCCC(=O)N1N=C(c2ccccc2)CC1c1ccccc1

nearest known ligand 0.73

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ HTT P42858 1/20 0.73
▸ ATM Q13315 1/20 0.73
▸ POLB P06746 2/20 0.71
▸ YAP1 P46937 1/20 0.70
▸ TEAD4 Q15561 1/20 0.70
▸ KMT2A Q03164 1/20 0.60
▸ MAOB P27338 1/20 0.56

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
SCHEMBL12857571 0.92 YAP1 (0.74) HTTATMPOLBYAP1TEAD4
SCHEMBL14133370 0.85 KMT2A (0.77) HTTATMPOLBKMT2A
SCHEMBL14659832 0.85 KMT2A (0.69) HTTATMPOLBYAP1TEAD4
SCHEMBL22420546 0.84 MAOB (0.72) HTTATMPOLBKMT2AMAOB
SCHEMBL21392773 0.83 YAP1 (1.00) POLBYAP1TEAD4KMT2AMAOB
SCHEMBL14665790 0.82 POLB (0.67) HTTATMPOLBYAP1TEAD4
SCHEMBL1658926 0.78 NT5E (0.82) MAOB
SCHEMBL14132768 0.78 KDM4E (0.71) HTTPOLBKMT2A
SCHEMBL14133991 0.77 KDM4E (0.77) HTTPOLBKMT2A
SCHEMBL2480894 0.77 CA1 (0.75) HTTYAP1TEAD4KMT2AMAOB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9340505-B2 Type III secretion inhibitors, analogs and uses thereof UNIVERSITY OF MASSACHUSETTS (US) 2016-05-17 — — US disclosed
US-9340505-B2 Type III secretion inhibitors, analogs and uses thereof UNIVERSITY OF MASSACHUSETTS (US) 2016-05-17 — — US disclosed
US-20140323483-A1 TYPE III SECRETION INHIBITORS, ANALOGS AND USES THEREOF UNIVERSITY OF MASSACHUSETTS (US) 2014-10-30 — — US disclosed
US-20140323483-A1 TYPE III SECRETION INHIBITORS, ANALOGS AND USES THEREOF UNIVERSITY OF MASSACHUSETTS (US) 2014-10-30 — — US disclosed
US-20110034463-A1 TYPE III SECRETION INHIBITORS, ANALOGS AND USES THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2011-02-10 — — US disclosed
US-20110034463-A1 TYPE III SECRETION INHIBITORS, ANALOGS AND USES THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2011-02-10 — — US disclosed
WO-2009145829-A1 TYPE III SECRETION INHIBITORS, ANALOGS AND USES THEREOF UNIVERSITY OF MASSACHUSETTS (US) 2009-12-03 — — 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 (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-20110034463-A1 TYPE III SECRETION INHIBITORS, ANALOGS AND USES THEREOF GBA3, CLPP, PEX3 HTT 2547/4885ATM 4125/4885POLB 4207/4885
US-20140323483-A1 TYPE III SECRETION INHIBITORS, ANALOGS AND USES THEREOF GBA3, CLPP, PEX3 HTT 2547/4885ATM 4125/4885POLB 4207/4885

“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.

Send feedback