SCHEMBL840645

SCHEMBL840645

O=C/C=C/c1cccc(Br)n1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.39
TRPA1 O75762 1/20 0.39
LMNA P02545 1/20 0.39
ALOX5 P09917 1/20 0.39
MAPK1 P28482 1/20 0.39
USP9X Q93008 2/20 0.37
CTH P32929 1/20 0.36
CDK4 P11802 2/20 0.36
CCND1 P24385 2/20 0.36
CCNB2 O95067 1/20 0.36
CDK1 P06493 1/20 0.36
CCNB1 P14635 1/20 0.36
CCNB3 Q8WWL7 1/20 0.36
STAT3 P40763 1/20 0.35
MEN1 O00255 3/20 0.33
NPC1 O15118 3/20 0.33
KMT2A Q03164 3/20 0.33
HPGD P15428 2/20 0.33
POLB P06746 1/20 0.33
KDM4E B2RXH2 2/20 0.32

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
SCHEMBL840646 1.00 ALDH1A1 (0.39) ALDH1A1TRPA1LMNAALOX5MAPK1
SCHEMBL8772140 0.92 USP9X (0.35) ALDH1A1TRPA1LMNAALOX5MAPK1
SCHEMBL8892427 0.92 USP9X (0.35) ALDH1A1TRPA1LMNAALOX5MAPK1
SCHEMBL104173 0.79
SCHEMBL29792032 0.79
SCHEMBL2553909 0.76 ALDH1A1 (0.56) ALDH1A1TRPA1LMNAALOX5MAPK1
SCHEMBL2553913 0.76 ALDH1A1 (0.56) ALDH1A1TRPA1LMNAALOX5MAPK1
SCHEMBL22032508 0.76 NPC1 (0.64) ALDH1A1MAPK1MEN1NPC1KMT2A
SCHEMBL28968606 0.76 NFE2L2 (0.50) ALDH1A1TRPA1LMNAALOX5MAPK1
SCHEMBL31638135 0.76 NFE2L2 (0.50) ALDH1A1TRPA1LMNAALOX5MAPK1

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-9000179-B2 Inhibitors of proliferation and activation of signal transducer and activator of transcription (STATs) BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2015-04-07 US disclosed
EP-2307367-B1 NOVEL INHIBITORS OF PROLIFERATION AND ACTIVATION OF SIGNAL TRANSDUCER AND ACTIVATOR OF TRANSCRIPTION (STATS) UNIV TEXAS (US) 2014-09-24 EP disclosed
US-20140228414-A1 NOVEL INHIBITORS OF PROLIFERATION AND ACTIVATION OF SIGNAL TRANSDUCER AND ACTIVATOR OF TRANSCRIPTION (STATS) BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2014-08-14 US disclosed
EP-2480554-B1 MACROCYCLIC INHIBITORS OF JAK HOFFMANN LA ROCHE (CH) 2014-08-06 EP disclosed
US-8637675-B2 Inhibitors of proliferation and activation of signal transducer and activators of transcription (STATS) BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2014-01-28 US disclosed
US-8318764-B2 Macrocyclic inhibitors of JAK ROCHE PALO ALTO LLC (US) 2012-11-27 US disclosed
US-8318764-B2 Macrocyclic inhibitors of JAK ROCHE PALO ALTO LLC (US) 2012-11-27 US disclosed
US-20120149738-A1 NOVEL INHIBITORS OF PROLIFERATION AND ACTIVATION OF SIGNAL TRANSDUCER AND ACTIVATORS OF TRANSCRIPTION (STATS) BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2012-06-14 US disclosed
US-8143412-B2 Inhibitors of proliferation and activation of signal transducer and activator of transcription (STATs) BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM 2012-03-27 US disclosed
CN-102143947-A Novel inhibitors of proliferation and activation of signal transduction and transcriptional activator proteins UNIV TEXAS 2011-08-03 CN disclosed
WO-2011033053-A1 MACROCYCLIC INHIBITORS OF JAK F. HOFFMANN-LA ROCHE AG (CH) 2011-03-24 WO disclosed
US-20110071179-A1 MACROCYCLIC INHIBITORS OF JAK JAHANGIR ALAM 2011-03-24 US disclosed
US-20110071179-A1 MACROCYCLIC INHIBITORS OF JAK JAHANGIR ALAM 2011-03-24 US disclosed
US-20110053992-A1 Novel Inhibitors of Proliferation and Activation of Signal Transducer and Activator of Transcription (STATS) BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM 2011-03-03 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 (4 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-20110053992-A1 Novel Inhibitors of Proliferation and Activation of Signal Transducer and Activator of Transcription (STATS) STAT5A, STAT3, STAT5B ALDH1A1 2934/4885TRPA1 3097/4885LMNA 4620/4885
US-20140228414-A1 NOVEL INHIBITORS OF PROLIFERATION AND ACTIVATION OF SIGNAL TRANSDUCER AND ACTIVATOR OF TRANSCRIPTION (STATS) STAT5A, STAT3, STAT5B ALDH1A1 2934/4885TRPA1 3097/4885LMNA 4620/4885
US-20120149738-A1 NOVEL INHIBITORS OF PROLIFERATION AND ACTIVATION OF SIGNAL TRANSDUCER AND ACTIVATORS OF TRANSCRIPTION (STATS) STAT3, STAT5A, STAT5B ALDH1A1 3017/4885TRPA1 3043/4885LMNA 4613/4885
US-20110071179-A1 MACROCYCLIC INHIBITORS OF JAK JAK2, JAK1, JAK3 ALDH1A1 4261/4885TRPA1 4484/4885LMNA 4748/4885

“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.