SCHEMBL3635519

SCHEMBL3635519

O=C(NCCC1=CCCCC1)c1ccc(C#Cc2ccccc2)cc1

nearest known ligand 0.67

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 9/20 0.67
NPC1 O15118 8/20 0.67
SMN1; SMN2 Q16637 7/20 0.67
ALDH1A1 P00352 5/20 0.67
NFKB1 P19838 1/20 0.67
NFKB2 Q00653 1/20 0.67
RELA Q04206 1/20 0.67
MAPT P10636 2/20 0.62
LMNA P02545 3/20 0.57
HPGD P15428 3/20 0.57
EPHX1 P07099 1/20 0.56
NPSR1 Q6W5P4 1/20 0.56
POLB P06746 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
SCHEMBL8167648 0.86 RAB9A (0.72) RAB9ANPC1SMN1; SMN2ALDH1A1NFKB1
SCHEMBL31612285 0.84 RAB9A (0.68) RAB9ANPC1SMN1; SMN2ALDH1A1NFKB1
SCHEMBL6569873 0.82 RAB9A (0.78) RAB9ANPC1SMN1; SMN2ALDH1A1NFKB1
SCHEMBL16151550 0.77 HDAC2 (0.69) RAB9ANPC1SMN1; SMN2NFKB1NFKB2
SCHEMBL18719840 0.76 RAB9A (0.74) RAB9ANPC1SMN1; SMN2ALDH1A1NFKB1
SCHEMBL16151549 0.76 FFAR1 (0.44) SMN1; SMN2ALDH1A1LMNAHPGDEPHX1
SCHEMBL2665808 0.75 RAB9A (0.62) RAB9ANPC1SMN1; SMN2ALDH1A1NFKB1
SCHEMBL3643139 0.74 NPC1 (0.66) RAB9ANPC1SMN1; SMN2ALDH1A1MAPT
SCHEMBL3642101 0.74 HSP90AA1 (0.63) RAB9ANPC1SMN1; SMN2NFKB1NFKB2
SCHEMBL16151555 0.74 RAB9A (0.76) RAB9ANPC1SMN1; SMN2NFKB1NFKB2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8853392-B2 Benzamide mGluR5 positive allosteric modulators and methods of making and using same VANDERBILT UNIVERSITY (US) 2014-10-07 US disclosed
US-8853392-B2 Benzamide mGluR5 positive allosteric modulators and methods of making and using same VANDERBILT UNIVERSITY (US) 2014-10-07 US disclosed
US-8853392-B2 Benzamide mGluR5 positive allosteric modulators and methods of making and using same VANDERBILT UNIVERSITY (US) 2014-10-07 US disclosed
EP-2162136-A1 BENZAMIDE MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY (US) 2010-03-17 EP disclosed
US-20090042855-A1 BENZAMIDE mGluR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME DEPARTMENT OF VETERANS AFFAIRS 2009-02-12 US disclosed
US-20090042855-A1 BENZAMIDE mGluR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME DEPARTMENT OF VETERANS AFFAIRS 2009-02-12 US disclosed
WO-2008151184-A1 BENZAMIDE MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY (US) 2008-12-11 WO disclosed
WO-2008151184-A1 BENZAMIDE MGLUR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME VANDERBILT UNIVERSITY (US) 2008-12-11 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 (1 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-20090042855-A1 BENZAMIDE mGluR5 POSITIVE ALLOSTERIC MODULATORS AND METHODS OF MAKING AND USING SAME GRM5, GRIK5, GRM3 RAB9A 3119/4885NPC1 2371/4885SMN1; SMN2 2385/4885

“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.