SCHEMBL629680

SCHEMBL629680

NCc1cc(CN)cc([N+](=O)[O-])c1

nearest known ligand 0.61

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
LOXL2 Q9Y4K0 1/20 0.61
CYP19A1 P11511 1/20 0.48
HTT P42858 2/20 0.47
POLB P06746 1/20 0.47
ALDH1A1 P00352 5/20 0.45
TSHR P16473 3/20 0.44
CYP3A4 P08684 2/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
NPC1 O15118 1/20 0.41
RAB9A P51151 1/20 0.41
ATM Q13315 1/20 0.41
LMNA P02545 2/20 0.41
IDO1 P14902 2/20 0.41
VCAM1 P19320 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
GPR35 Q9HC97 1/20 0.39

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
SCHEMBL7691526 0.95 LOXL2 (0.61) LOXL2CYP19A1HTTPOLBALDH1A1
SCHEMBL30313059 0.86 LOXL2 (0.52) LOXL2CYP19A1HTTPOLBALDH1A1
SCHEMBL3508166 0.82 LOXL2 (0.48) LOXL2HTTPOLBALDH1A1TSHR
SCHEMBL6203764 0.81 LOXL2 (0.47) LOXL2CYP19A1HTTPOLBALDH1A1
SCHEMBL13822319 0.81 CA2 (0.53) LOXL2HTTPOLBSMN1; SMN2
SCHEMBL8662292 0.81 CYP3A4 (0.50) LOXL2POLBALDH1A1TSHRCYP3A4
Hydrochloric Acid SCHEMBL30321335 0.80 LOXL2 (0.46) LOXL2HTTPOLBALDH1A1TSHR
SCHEMBL29105464 0.79 CXCR4 (0.41) LOXL2HTTPOLBALDH1A1CYP3A4
SCHEMBL43922 0.79 TSHR (0.67) LOXL2POLBALDH1A1TSHRNPC1
SCHEMBL30504205 0.79 TSHR (0.67) LOXL2POLBALDH1A1TSHRNPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8569451-B2 Affinity material BIOTAGE AB (SE) 2013-10-29 US disclosed
US-8569451-B2 Affinity material BIOTAGE AB (SE) 2013-10-29 US disclosed
US-8569451-B2 Affinity material BIOTAGE AB (SE) 2013-10-29 US disclosed
EP-2419452-B1 AFFINITY MATERIAL BIOTAGE AB (SE) 2013-08-21 EP disclosed
EP-2419452-B1 AFFINITY MATERIAL BIOTAGE AB (SE) 2013-08-21 EP disclosed
US-20120095165-A1 AFFINITY MATERIAL BIOTAGE AB (SE) 2012-04-19 US disclosed
US-20120095165-A1 AFFINITY MATERIAL BIOTAGE AB (SE) 2012-04-19 US disclosed
US-20120095165-A1 AFFINITY MATERIAL BIOTAGE AB (SE) 2012-04-19 US disclosed
EP-2419452-A1 AFFINITY MATERIAL Biotage AB (SE) 2012-02-22 EP disclosed
WO-2010118985-A1 AFFINITY MATERIAL MIP TECHNOLOGIES AB (SE) 2010-10-21 WO disclosed
WO-2010118985-A1 AFFINITY MATERIAL MIP TECHNOLOGIES AB (SE) 2010-10-21 WO disclosed
US-20070112180-A1 Detection of biomolecules by sensitizer-linked substrates CALIFORNIA INSTITUTE OF TECHNOLOGY 2007-05-17 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 (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-20070112180-A1 Detection of biomolecules by sensitizer-linked substrates ABCG2, SPR, DERA LOXL2 2301/4885CYP19A1 2466/4885HTT 824/4885
US-20120095165-A1 AFFINITY MATERIAL FCGR3B, FCGR2A, FCGR1A LOXL2 3435/4885CYP19A1 4578/4885HTT 3540/4885

“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.