SCHEMBL313315

SCHEMBL313315

C=CCSc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSPB1 P04792 2/20 0.50
KMT2A Q03164 6/20 0.48
MAPT P10636 6/20 0.48
SMN1; SMN2 Q16637 3/20 0.48
NPC1 O15118 2/20 0.48
RAB9A P51151 2/20 0.48
MEN1 O00255 4/20 0.44
MAPK1 P28482 3/20 0.44
NPSR1 Q6W5P4 1/20 0.44
MYOC Q99972 1/20 0.44
ALDH1A1 P00352 6/20 0.43
HTT P42858 1/20 0.43
SRD5A2 P31213 1/20 0.43
POLB P06746 2/20 0.42
PTGS2 P35354 2/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
LTA4H P09960 1/20 0.42
PTGS1 P23219 1/20 0.42
KDM4E B2RXH2 1/20 0.40
IDO1 P14902 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
SCHEMBL10652156 0.91 MAPT (0.55) KMT2AMAPTSMN1; SMN2NPC1RAB9A
SCHEMBL313922 0.86 MAPT (0.58) KMT2AMAPTSMN1; SMN2NPC1RAB9A
SCHEMBL945833 0.80 HSPB1 (0.63) HSPB1KMT2AMAPTSMN1; SMN2NPC1
SCHEMBL4921528 0.78 MAPT (0.49) KMT2AMAPTSMN1; SMN2NPC1RAB9A
SCHEMBL314128 0.77 ALDH1A1 (0.46) MAPTSMN1; SMN2RAB9AALDH1A1HTT
4,4'-Oxybis(Nitrobenzene) SCHEMBL134332 0.76 HSPB1 (0.79) HSPB1KMT2AMAPTSMN1; SMN2NPC1
SCHEMBL11689190 0.76 HSPB1 (0.79) HSPB1KMT2AMAPTSMN1; SMN2NPC1
SCHEMBL9183872 0.76 HSPB1 (0.79) HSPB1KMT2AMAPTSMN1; SMN2NPC1
SCHEMBL2011179 0.76 HSPB1 (0.79) HSPB1KMT2AMAPTSMN1; SMN2NPC1
SCHEMBL7758343 0.76 MAOA (0.42) KMT2ASMN1; SMN2NPC1RAB9AMEN1

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
US-8093287-B2 Inhibitors of matrix metalloproteinases UNIVERSITY OF NOTRE DAME DU LAC (US) 2012-01-10 US disclosed
US-8093287-B2 Inhibitors of matrix metalloproteinases UNIVERSITY OF NOTRE DAME DU LAC (US) 2012-01-10 US disclosed
US-8093287-B2 Inhibitors of matrix metalloproteinases UNIVERSITY OF NOTRE DAME DU LAC (US) 2012-01-10 US disclosed
US-20110224275-A1 INHIBITORS OF MATRIX METALLOPROTEINASES NOTRE DAME UNIVERSITY (US) 2011-09-15 US disclosed
US-20110224275-A1 INHIBITORS OF MATRIX METALLOPROTEINASES NOTRE DAME UNIVERSITY (US) 2011-09-15 US disclosed
US-20110224275-A1 INHIBITORS OF MATRIX METALLOPROTEINASES NOTRE DAME UNIVERSITY (US) 2011-09-15 US disclosed
US-7928127-B2 Inhibitors of matrix metallaproteinases NOTRE DAME UNIVERSITY (US) 2011-04-19 US disclosed
US-7928127-B2 Inhibitors of matrix metallaproteinases NOTRE DAME UNIVERSITY (US) 2011-04-19 US disclosed
US-7928127-B2 Inhibitors of matrix metallaproteinases NOTRE DAME UNIVERSITY (US) 2011-04-19 US disclosed
US-20090005420-A1 Inhibitors of Matrix Metallaproteinases NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-01-01 US disclosed
US-20090005420-A1 Inhibitors of Matrix Metallaproteinases NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-01-01 US disclosed
US-20090005420-A1 Inhibitors of Matrix Metallaproteinases NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-01-01 US disclosed
WO-2006125208-A1 INHIBITORS OF MATRIX METALLOPROTEINASES WAYNE STATE UNIVERSITY (US) 2006-11-23 WO 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-20090005420-A1 Inhibitors of Matrix Metallaproteinases MMP9, MMP1, MMP2 HSPB1 1098/4885KMT2A 2924/4885MAPT 4017/4885
US-20110224275-A1 INHIBITORS OF MATRIX METALLOPROTEINASES MMP9, MMP1, MMP2 HSPB1 1669/4885KMT2A 3842/4885MAPT 4253/4885

“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.