SCHEMBL861655

SCHEMBL861655

COc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(Br)cc1

nearest known ligand 0.73

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 3/20 0.69
PLA2G2A P14555 5/20 0.60
LMNA P02545 2/20 0.55
CYP1A2 P05177 2/20 0.55
CYP3A4 P08684 2/20 0.55
CYP2C9 P11712 2/20 0.55
TSHR P16473 2/20 0.55
CYP2C19 P33261 2/20 0.55
PMP22 Q01453 2/20 0.55
MEN1 O00255 1/20 0.55
RGS12 O14924 1/20 0.55
ALDH1A1 P00352 1/20 0.55
MAPT P10636 1/20 0.55
PKM P14618 1/20 0.55
NFKB1 P19838 1/20 0.55
MAPK1 P28482 1/20 0.55
GNAI1 P63096 1/20 0.55
KMT2A Q03164 1/20 0.55
HIF1A Q16665 1/20 0.55
PLA2G1B P04054 1/20 0.55

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
Benanserin SCHEMBL30261849 0.88 PLA2G2A (0.76) PLA2G2ALMNACYP1A2CYP3A4CYP2C9
Benanserin SCHEMBL2734622 0.88 PLA2G2A (0.76) PLA2G2ALMNACYP1A2CYP3A4CYP2C9
Benanserin SCHEMBL1801669 0.87 PLA2G2A (0.74) PLA2G2ALMNACYP1A2CYP3A4CYP2C9
SCHEMBL14728088 0.87 PTGS2 (0.73) PTGS2PLA2G2ALMNACYP1A2CYP3A4
SCHEMBL14346290 0.86 PTGS2 (0.69) PTGS2PLA2G2ALMNACYP1A2CYP3A4
Benanserin SCHEMBL4361490 0.86 PLA2G2A (0.72) PLA2G2ALMNACYP1A2CYP3A4CYP2C9
SCHEMBL8876895 0.86 PLA2G2A (0.76) PTGS2PLA2G2ALMNACYP1A2CYP3A4
SCHEMBL8877276 0.85 PLA2G2A (0.74) PTGS2PLA2G2ALMNACYP1A2CYP3A4
SCHEMBL8876290 0.85 PTGS2 (0.65) PTGS2PLA2G2ALMNACYP1A2CYP3A4
SCHEMBL3246589 0.84 PTGS2 (0.80) PTGS2PLA2G2ALMNACYP1A2CYP3A4

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-8865130-B2 Methods and compositions for diagnostic and therapeutic targeting of COX-2 VANDERBILT UNIVERSITY (US) 2014-10-21 US disclosed
US-8865130-B2 Methods and compositions for diagnostic and therapeutic targeting of COX-2 VANDERBILT UNIVERSITY (US) 2014-10-21 US disclosed
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 VANDERBILT UNIVERSITY (US) 2013-02-28 US disclosed
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 VANDERBILT UNIVERSITY (US) 2013-02-28 US disclosed
US-8143302-B2 Methods and compositions for diagnostic and therapeutic targeting of COX-2 VANDERBILT UNIVERSITY (US) 2012-03-27 US disclosed
US-8143302-B2 Methods and compositions for diagnostic and therapeutic targeting of COX-2 VANDERBILT UNIVERSITY (US) 2012-03-27 US disclosed
US-20100254910-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 VANDERBILT UNIVERSITY (US) 2010-10-07 US disclosed
US-20100254910-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 VANDERBILT UNIVERSITY (US) 2010-10-07 US disclosed
US-7736624-B2 derivatives of non-steroidal anti-inflammatory drugs that exhibit selective binding to cyclooxygenase-2 (COX-2) and that comprise functional groups allowing them to be used for medical diagnosis and/or as therapeutic agents; tissue-targeted therapy UNIV VANDERBILT (US) 2010-06-15 US disclosed
US-20090252678-A1 COX-2-TARGETED IMAGING AGENTS VANDERBILT UNIVERSITY (US) 2009-10-08 US disclosed
WO-2007149456-A2 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 VANDERBILT UNIVERSITY (US) 2007-12-27 WO disclosed
US-20070292352-A1 derivatives of non-steroidal anti-inflammatory drugs that exhibit selective binding to cyclooxygenase-2 (COX-2) and that comprise functional groups allowing them to be used for medical diagnosis and/or as therapeutic agents; tissue-targeted therapy VANDERBILT UNIVERSITY (US) 2007-12-20 US disclosed
US-20070292352-A1 derivatives of non-steroidal anti-inflammatory drugs that exhibit selective binding to cyclooxygenase-2 (COX-2) and that comprise functional groups allowing them to be used for medical diagnosis and/or as therapeutic agents; tissue-targeted therapy VANDERBILT UNIVERSITY (US) 2007-12-20 US disclosed
US-20050002859-A1 COX-2-targeted imaging agents VANDERBILT UNIVERSITY (US) 2005-01-06 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 (5 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-20050002859-A1 COX-2-targeted imaging agents PTGS2, PTGES2, PTGER2 PTGS2 1/4885PLA2G2A 50/4885LMNA 3846/4885
US-20100254910-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 PTGS2 1/4885PLA2G2A 37/4885LMNA 2338/4885
US-20070292352-A1 derivatives of non-steroidal anti-inflammatory drugs that exhibit selective binding to cyclooxygenase-2 (COX-2) and that comprise functional groups allowing them to be used for medical diagnosis and/or as therapeutic agents; tissue-targeted therapy PTGES2, PTGS2, PTGER2 PTGS2 2/4885PLA2G2A 81/4885LMNA 3249/4885
US-20090252678-A1 COX-2-TARGETED IMAGING AGENTS PTGS2, PTGES2, PTGER2 PTGS2 1/4885PLA2G2A 50/4885LMNA 3846/4885
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 PTGS2 1/4885PLA2G2A 37/4885LMNA 2338/4885

“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.