SCHEMBL1316112

SCHEMBL1316112

C[C@H](NC(=O)/C(C#N)=C/c1ccncc1Br)c1ccccc1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
STAT3 P40763 1/20 0.61
ALDH1A1 P00352 7/20 0.60
MAPT P10636 7/20 0.60
HTT P42858 3/20 0.60
HPGD P15428 2/20 0.60
KMT2A Q03164 9/20 0.54
MEN1 O00255 7/20 0.54
KDM4E B2RXH2 4/20 0.54
LMNA P02545 4/20 0.54
TP53 P04637 3/20 0.54
MAPK1 P28482 3/20 0.54
CYP1A2 P05177 3/20 0.54
CYP3A4 P08684 3/20 0.54
CYP2C19 P33261 3/20 0.54
SMN1; SMN2 Q16637 3/20 0.54
RGS12 O14924 2/20 0.54
GMNN O75496 2/20 0.54
CYP2C9 P11712 2/20 0.54
ALOX15 P16050 2/20 0.54
TSHR P16473 2/20 0.54

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
SCHEMBL1316115 1.00 STAT3 (0.61) STAT3ALDH1A1MAPTHTTHPGD
SCHEMBL1316114 1.00 STAT3 (0.61) STAT3ALDH1A1MAPTHTTHPGD
SCHEMBL1316113 1.00 STAT3 (0.61) STAT3ALDH1A1MAPTHTTHPGD
SCHEMBL1315140 0.87 ALDH1A1 (0.60) STAT3ALDH1A1MAPTHTTHPGD
SCHEMBL1315136 0.87 ALDH1A1 (0.60) STAT3ALDH1A1MAPTHTTHPGD
SCHEMBL1315133 0.87 ALDH1A1 (0.60) STAT3ALDH1A1MAPTHTTHPGD
SCHEMBL13080101 0.87 ALDH1A1 (0.60) STAT3ALDH1A1MAPTHTTHPGD
SCHEMBL1315137 0.87 ALDH1A1 (0.60) STAT3ALDH1A1MAPTHTTHPGD
SCHEMBL1317063 0.81 STAT3 (0.62) STAT3ALDH1A1MAPTHTTHPGD
SCHEMBL1317067 0.81 STAT3 (0.62) STAT3ALDH1A1MAPTHTTHPGD

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150094343-A1 ORALLY BIOAVAILABLE CAFFEIC ACID RELATED ANTICANCER DRUGS THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2015-04-02 US disclosed
US-20150094343-A1 ORALLY BIOAVAILABLE CAFFEIC ACID RELATED ANTICANCER DRUGS THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2015-04-02 US disclosed
US-20150094343-A1 ORALLY BIOAVAILABLE CAFFEIC ACID RELATED ANTICANCER DRUGS THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2015-04-02 US disclosed
US-8779151-B2 Orally bioavailable caffeic acid related anticancer drugs THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2014-07-15 US disclosed
US-8779151-B2 Orally bioavailable caffeic acid related anticancer drugs THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2014-07-15 US disclosed
US-8779151-B2 Orally bioavailable caffeic acid related anticancer drugs THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2014-07-15 US disclosed
US-20130244986-A1 METHODS OF TREATING SKIN DISORDERS WITH CAFFEIC ACID ANALOGS MOLECULIN LLC (US) 2013-09-19 US disclosed
US-20130244986-A1 METHODS OF TREATING SKIN DISORDERS WITH CAFFEIC ACID ANALOGS MOLECULIN LLC (US) 2013-09-19 US disclosed
US-8450337-B2 Methods of treating skin disorders with caffeic acid analogs MOLECULIN, LLC (US) 2013-05-28 US disclosed
US-8450337-B2 Methods of treating skin disorders with caffeic acid analogs MOLECULIN, LLC (US) 2013-05-28 US disclosed
US-20110275577-A1 METHODS OF TREATING DERMATOLOGIC, GYNECOLOGIC, AND GENITAL DISORDERS WITH CAFFEIC ACID ANALOGS MOLECULIN, LLC (US) 2011-11-10 US disclosed
WO-2011069141-A2 INTERFERON THERAPIES IN COMBINATION WITH BLOCKADE OF STAT3 ACTIVATION BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2011-06-09 WO disclosed
US-20100292229-A1 TRYPHOSTIN-ANALOGS FOR THE TREATMENT OF CELL PROLIFERATIVE DISEASES THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2010-11-18 US disclosed
US-20100152143-A1 Methods of Treating Skin Disorders with Caffeic Acid Analogs MOLECULIN, LLC (US) 2010-06-17 US disclosed
EP-2007714-A2 ORALLY BIOAVAILABLE CAFFEIC ACID RELATED ANTICANCER DRUGS The Board of Regents of The University of Texas System (US) 2008-12-31 EP disclosed
WO-2007115269-A2 ORALLY BIOAVAILABLE CAFFEIC ACID RELATED ANTICANCER DRUGS THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2007-10-11 WO disclosed
WO-2007115269-A2 ORALLY BIOAVAILABLE CAFFEIC ACID RELATED ANTICANCER DRUGS THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2007-10-11 WO disclosed
US-20070232668-A1 Orally Bioavailable Caffeic Acid Related Anticancer Drugs THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM 2007-10-04 US disclosed
US-20070232668-A1 Orally Bioavailable Caffeic Acid Related Anticancer Drugs THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM 2007-10-04 US disclosed
US-20070232668-A1 Orally Bioavailable Caffeic Acid Related Anticancer Drugs THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM 2007-10-04 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 (6 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-20070232668-A1 Orally Bioavailable Caffeic Acid Related Anticancer Drugs STAT3, JAK2, STAT5A STAT3 1/4885ALDH1A1 970/4885MAPT 4649/4885
US-20100292229-A1 TRYPHOSTIN-ANALOGS FOR THE TREATMENT OF CELL PROLIFERATIVE DISEASES MYC, STAT3, MYCBP STAT3 2/4885ALDH1A1 4648/4885MAPT 3100/4885
US-20100152143-A1 Methods of Treating Skin Disorders with Caffeic Acid Analogs CUTA, TYR, PPARA STAT3 414/4885ALDH1A1 973/4885MAPT 784/4885
US-20110275577-A1 METHODS OF TREATING DERMATOLOGIC, GYNECOLOGIC, AND GENITAL DISORDERS WITH CAFFEIC ACID ANALOGS VHL, PRKDC, POLR1C STAT3 902/4885ALDH1A1 436/4885MAPT 4557/4885
US-20150094343-A1 ORALLY BIOAVAILABLE CAFFEIC ACID RELATED ANTICANCER DRUGS STAT3, JAK2, STAT5A STAT3 1/4885ALDH1A1 970/4885MAPT 4649/4885
US-20130244986-A1 METHODS OF TREATING SKIN DISORDERS WITH CAFFEIC ACID ANALOGS CUTA, TYR, PPARA STAT3 414/4885ALDH1A1 973/4885MAPT 784/4885

“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.