SCHEMBL3783652

SCHEMBL3783652

N=C(N)Nc1ccc2c(c1)CCCC2

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRA2A P08913 4/20 0.55
PLAU P00749 1/20 0.54
NPC1 O15118 10/20 0.50
RAB9A P51151 10/20 0.50
MEN1 O00255 2/20 0.50
KMT2A Q03164 2/20 0.50
SMN1; SMN2 Q16637 4/20 0.49
POLB P06746 3/20 0.49
NFKB1 P19838 3/20 0.49
NFKB2 Q00653 3/20 0.49
RELA Q04206 3/20 0.49
TP53 P04637 2/20 0.49
GAA P10253 1/20 0.49
HTT P42858 1/20 0.49
CA12 O43570 1/20 0.48
CA1 P00915 1/20 0.48
CA2 P00918 1/20 0.48
CA9 Q16790 1/20 0.48
MAPT P10636 2/20 0.47
CASP3 P42574 1/20 0.47

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
SCHEMBL3771009 0.96 PLAU (0.57) ADRA2APLAUNPC1RAB9AMEN1
SCHEMBL30226379 0.86 ADRA2A (0.50) ADRA2APLAUNPC1RAB9AMEN1
SCHEMBL4982643 0.85 NPC1 (0.53) ADRA2APLAUNPC1RAB9AMEN1
Bromide SCHEMBL5456817 0.83 NPC1 (0.51) ADRA2APLAUNPC1RAB9AMEN1
SCHEMBL13017203 0.81 NPC1 (0.53) ADRA2APLAUNPC1RAB9AMEN1
SCHEMBL4519205 0.81 ADRA2A (0.55) ADRA2APLAUNPC1RAB9AMEN1
SCHEMBL4985077 0.81 NPC1 (0.57) PLAUNPC1RAB9AMEN1KMT2A
SCHEMBL3775697 0.81 CYP1A2 (0.42) ADRA2APLAUNPC1RAB9AKMT2A
SCHEMBL3736944 0.79 RAB9A (0.53) ADRA2ANPC1RAB9AKMT2ASMN1; SMN2
Bromide SCHEMBL5459716 0.79 NPC1 (0.56) PLAUNPC1RAB9AMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100331384-A1 GUANIDINE BASED COMPOUNDS UNIVERSIDAD DEL PAIS VASCO/EUSKAL HERRIKO UNIBERTSITATEA (ES) 2010-12-30 US disclosed
US-20100331384-A1 GUANIDINE BASED COMPOUNDS UNIVERSIDAD DEL PAIS VASCO/EUSKAL HERRIKO UNIBERTSITATEA (ES) 2010-12-30 US disclosed
US-20100331384-A1 GUANIDINE BASED COMPOUNDS UNIVERSIDAD DEL PAIS VASCO/EUSKAL HERRIKO UNIBERTSITATEA (ES) 2010-12-30 US disclosed
US-20100160332-A1 a2-Adrenoceptor Ligands THE PROVOST, FELLOWS AND SCHOLARS OF THE COLLEGE OF THE HOLY AND UNDIVIDED TRINITY OF QUEEN ELIZABE (IE) 2010-06-24 US disclosed
US-20100160332-A1 a2-Adrenoceptor Ligands THE PROVOST, FELLOWS AND SCHOLARS OF THE COLLEGE OF THE HOLY AND UNDIVIDED TRINITY OF QUEEN ELIZABE (IE) 2010-06-24 US disclosed
WO-2009080818-A2 GUANIDINE BASED COMPOUNDS THE PROVOST, FELLOWS AND SCHOLARS OF THE COLLEGE OF THE HOLY AND UNDIVIDED TRINITY OF QUEEN ELIZABETH NEAR DUBLIN (IE) 2009-07-02 WO disclosed
WO-2009080818-A2 GUANIDINE BASED COMPOUNDS THE PROVOST, FELLOWS AND SCHOLARS OF THE COLLEGE OF THE HOLY AND UNDIVIDED TRINITY OF QUEEN ELIZABETH NEAR DUBLIN (IE) 2009-07-02 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-20100331384-A1 GUANIDINE BASED COMPOUNDS ADRB2, ADRA2A, ADRA2C ADRA2A 2/4885PLAU 4291/4885NPC1 3544/4885
US-20100160332-A1 a2-Adrenoceptor Ligands ADRB2, ADRA2A, ADRA2C ADRA2A 2/4885PLAU 4243/4885NPC1 2853/4885

“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.