SCHEMBL79959

SCHEMBL79959

O=C(NCCF)N(c1ccccc1)c1ncc2c[nH]nc2n1

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGIR P43119 8/20 0.33
HDAC6 Q9UBN7 4/20 0.32
HDAC1 Q13547 2/20 0.32
QPCT Q16769 1/20 0.32
HDAC3 O15379 1/20 0.31
HDAC4 P56524 1/20 0.31
HDAC7 Q8WUI4 1/20 0.31
HDAC2 Q92769 1/20 0.31
HDAC10 Q969S8 1/20 0.31
HDAC8 Q9BY41 1/20 0.31
HDAC5 Q9UQL6 1/20 0.31
NCOR2 Q9Y618 1/20 0.31
NPC1 O15118 1/20 0.31
ALDH1A1 P00352 1/20 0.31
POLB P06746 1/20 0.31
HTT P42858 1/20 0.31
RAB9A P51151 1/20 0.31
KMT2A Q03164 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
CA1 P00915 1/20 0.31

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
SCHEMBL80202 0.90 CCNE2 (0.34) PTGIRHDAC6HDAC1QPCTHDAC3
SCHEMBL5027073 0.89 CCNE2 (0.35) PTGIRHDAC6HDAC1QPCTHDAC3
SCHEMBL5027706 0.87 CCNE2 (0.38) HDAC6HDAC1QPCTHDAC3HDAC4
SCHEMBL83292 0.87 GSK3A (0.36) PTGIRHDAC6HDAC1NPC1RAB9A
SCHEMBL5014878 0.84 HDAC6 (0.34) HDAC6HDAC1HDAC3HDAC4HDAC7
SCHEMBL79960 0.83 HDAC6 (0.34) HDAC6HDAC1QPCTHDAC3HDAC4
SCHEMBL82344 0.83 HDAC1 (0.35) HDAC6HDAC1NPC1RAB9AKMT2A
SCHEMBL83959 0.82 BTK (0.38) HDAC6QPCTHDAC2HDAC8POLB
SCHEMBL83895 0.82 MEN1 (0.42) HDAC6HDAC1NPC1ALDH1A1HTT
SCHEMBL83768 0.81 NPSR1 (0.36) HDAC6HDAC1NPC1ALDH1A1POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8129371-B2 Thienopyrimidine and pyrazolopyrimidine compounds and their use as mTOR kinase and PI3 kinase inhibitors WYETH LLC (US) 2012-03-06 US disclosed
US-20090098086-A1 THIENOPYRIMIDINE AND PYRAZOLOPYRIMIDINE COMPOUNDS AND THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS WYETH (US) 2009-04-16 US 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 (1 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-20090098086-A1 THIENOPYRIMIDINE AND PYRAZOLOPYRIMIDINE COMPOUNDS AND THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS MTOR, PIK3CA, PIK3CD PTGIR 2263/4885HDAC6 900/4885HDAC1 1013/4885

“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.