SCHEMBL12857571

SCHEMBL12857571

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

nearest known ligand 0.78

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ YAP1 P46937 1/20 0.74
▸ TEAD4 Q15561 1/20 0.74
▸ HTT P42858 1/20 0.62
▸ ATM Q13315 1/20 0.62
▸ RXRA P19793 1/20 0.61
▸ RXRB P28702 1/20 0.61
▸ RXRG P48443 1/20 0.61
▸ POLB P06746 2/20 0.61
▸ L3MBTL1 Q9Y468 1/20 0.61

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
SCHEMBL12857635 0.92 HTT (0.73) YAP1TEAD4HTTATMPOLB
SCHEMBL21392773 0.85 YAP1 (1.00) YAP1TEAD4POLB
SCHEMBL14132768 0.84 KDM4E (0.71) HTTPOLB
SCHEMBL3313199 0.83 KDM4E (0.75) POLB
SCHEMBL16938347 0.81 MEN1 (0.68) YAP1TEAD4RXRARXRBRXRG
SCHEMBL1658926 0.80 NT5E (0.82) —
SCHEMBL21411512 0.80 RAD51 (0.60) —
SCHEMBL31574503 0.80 MAOA (0.65) ATMPOLB
SCHEMBL2480894 0.79 CA1 (0.75) YAP1TEAD4HTT
SCHEMBL23052397 0.78 POLB (0.76) YAP1TEAD4RXRARXRBRXRG

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 YAP1 3073/4885TEAD4 2528/4885HTT 2547/4885
US-20140323483-A1 TYPE III SECRETION INHIBITORS, ANALOGS AND USES THEREOF GBA3, CLPP, PEX3 YAP1 3073/4885TEAD4 2528/4885HTT 2547/4885

“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.

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