SCHEMBL609738

SCHEMBL609738

CN1CCN(c2cnc([N+](=O)[O-])cn2)CC1

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
SIRT6 Q8N6T7 1/20 0.45
MAPT P10636 6/20 0.43
HRH4 Q9H3N8 4/20 0.43
HTR3A P46098 2/20 0.43
LMNA P02545 2/20 0.42
ALDH1A1 P00352 2/20 0.42
ALOX12 P18054 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
ATM Q13315 1/20 0.41
HDAC3 O15379 1/20 0.41
HDAC1 Q13547 1/20 0.41
HDAC2 Q92769 1/20 0.41
CYP2C9 P11712 2/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2C19 P33261 1/20 0.40
CYP2D6 P10635 1/20 0.40

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
SCHEMBL521907 0.76 MAPT (0.72) SIRT6MAPTLMNAALDH1A1
SCHEMBL854731 0.76 MAPT (0.74) SIRT6MAPTLMNAALDH1A1ALOX12
SCHEMBL30464683 0.76 MAPT (0.74) SIRT6MAPTLMNAALDH1A1ALOX12
SCHEMBL31507875 0.74 MAPT (0.41) MAPTLMNAALDH1A1ALOX12NPSR1
SCHEMBL14938605 0.74 MAPT (0.72) SIRT6MAPTHTR3ALMNAALDH1A1
SCHEMBL28630846 0.73 TDP1 (0.49) MAPTHRH4HTR3AALDH1A1KMT2A
SCHEMBL81828 0.73 HTR3A (0.52) HRH4HTR3ANPSR1
SCHEMBL17222802 0.73 MAPT (0.52) SIRT6MAPTHTR3ALMNAALDH1A1
SCHEMBL3537307 0.73 HRH4 (0.47) SIRT6HRH4HTR3AKMT2ACYP2C9
SCHEMBL17222813 0.73 MAPT (0.52) SIRT6MAPTHRH4HTR3ALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-103153984-B Inhibitors of bruton's tyrosine kinase HOFFMANN LA ROCHE 2015-04-22 CN disclosed
US-8940741-B2 Inhibitors of bruton's tyrosine kinase HOFFMANN-LA ROCHE INC. (US) 2015-01-27 US disclosed
US-8940741-B2 Inhibitors of bruton's tyrosine kinase HOFFMANN-LA ROCHE INC. (US) 2015-01-27 US disclosed
EP-2603500-B1 INHIBITORS OF BRUTON'S TYROSINE KINASE HOFFMANN LA ROCHE (CH) 2014-11-19 EP disclosed
US-20130178461-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE HOFFMANN-LA ROCHE INC. (US) 2013-07-11 US disclosed
US-20130178461-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE HOFFMANN-LA ROCHE INC. (US) 2013-07-11 US disclosed
US-8481540-B2 Inhibitors of bruton's tyrosine kinase HOFFMANN-LA ROCHE INC. (US) 2013-07-09 US disclosed
US-8481540-B2 Inhibitors of bruton's tyrosine kinase HOFFMANN-LA ROCHE INC. (US) 2013-07-09 US disclosed
EP-2603500-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE F.HOFFMANN-LA ROCHE AG (CH) 2013-06-19 EP disclosed
CN-103153984-A Inhibitors of bruton's tyrosine kinase HOFFMANN LA ROCHE 2013-06-12 CN disclosed
WO-2012020008-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE F. HOFFMANN-LA ROCHE AG (CH) 2012-02-16 WO disclosed
US-20120040949-A1 Inhibitors of Bruton's Tyrosine Kinase BERTHEL STEVEN JOSEPH (US) 2012-02-16 US disclosed
US-20120040949-A1 Inhibitors of Bruton's Tyrosine Kinase BERTHEL STEVEN JOSEPH (US) 2012-02-16 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 (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-20120040949-A1 Inhibitors of Bruton's Tyrosine Kinase BTK, SYK, LYN SIRT6 3629/4885MAPT 4109/4885HRH4 1244/4885
US-20130178461-A1 INHIBITORS OF BRUTON'S TYROSINE KINASE BTK, SYK, LYN SIRT6 3629/4885MAPT 4109/4885HRH4 1244/4885

“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.