SCHEMBL9378705

SCHEMBL9378705

C#CCn1cnc2ccccc2c1=O

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 4/20 0.55
HTT P42858 1/20 0.55
STAT3 P40763 1/20 0.54
GAA P10253 1/20 0.52
CYP1A2 P05177 1/20 0.51
CYP2D6 P10635 1/20 0.51
CYP2C9 P11712 1/20 0.51
CYP2C19 P33261 1/20 0.51
RAB9A P51151 3/20 0.50
KDM4E B2RXH2 2/20 0.50
HPGD P15428 2/20 0.50
HSD17B10 Q99714 1/20 0.50
TP53 P04637 1/20 0.50
STAT1 P42224 1/20 0.50
KMT2A Q03164 1/20 0.50
NPC1 O15118 1/20 0.50
MAPT P10636 1/20 0.50
POLB P06746 2/20 0.48
NPSR1 Q6W5P4 1/20 0.48
TDP1 Q9NUW8 1/20 0.48

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
SCHEMBL31462150 1.00 SMN1; SMN2 (0.55) SMN1; SMN2HTTSTAT3GAACYP1A2
SCHEMBL28148842 0.85 SMN1; SMN2 (0.56) SMN1; SMN2HTTSTAT3GAACYP1A2
SCHEMBL31241005 0.79 MCL1 (0.54) RAB9AKDM4EKMT2ANPC1POLB
SCHEMBL26611951 0.78 STAT3 (0.61) SMN1; SMN2HTTSTAT3GAACYP1A2
SCHEMBL27960293 0.78 SMN1; SMN2 (0.59) SMN1; SMN2HTTSTAT3GAACYP1A2
SCHEMBL28825400 0.78 SMN1; SMN2 (0.63) SMN1; SMN2HTTSTAT3GAACYP1A2
SCHEMBL31123005 0.78 SMN1; SMN2 (0.63) SMN1; SMN2HTTSTAT3CYP1A2CYP2D6
SCHEMBL179074 0.78 SMN1; SMN2 (0.63) SMN1; SMN2HTTSTAT3CYP1A2CYP2D6
SCHEMBL4815726 0.76 TDP1 (0.63) SMN1; SMN2HTTGAARAB9ANPSR1
SCHEMBL874574 0.75 CYP1A2 (0.59) SMN1; SMN2HTTSTAT3CYP1A2CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160244435-A1 EXPANDED THERAPEUTIC POTENTIAL IN NITROHETEROARYL ANTIMICROBIALS THE SCRIPPS RESEARCH INSTITUTE (US) 2016-08-25 US disclosed
US-20160244435-A1 EXPANDED THERAPEUTIC POTENTIAL IN NITROHETEROARYL ANTIMICROBIALS THE SCRIPPS RESEARCH INSTITUTE (US) 2016-08-25 US disclosed
WO-2014205414-A1 EXPANDED THERAPEUTIC POTENTIAL IN NITROHETEROARYL ANTIMICROBIALS THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2014-12-24 WO disclosed
EP-0320992-B1 Triazolodiazepine derivatives HOFFMANN LA ROCHE (CH) 1994-07-27 EP disclosed
US-4959361-A Triazolo(4,3-A)(1,4)benzodiazepines and thieno (3,2-F)(1,2,4)triazolo(4,3-A)(1,4)diazepine compounds which have useful activity as platelet activating factor (PAF) antagonists HOFFMANN-LA ROCHE INC. (US) 1990-09-25 US disclosed
EP-0320992-A2 Triazolodiazepine derivatives F. HOFFMANN-LA ROCHE AG (CH) 1989-06-21 EP 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-20160244435-A1 EXPANDED THERAPEUTIC POTENTIAL IN NITROHETEROARYL ANTIMICROBIALS NQO1, TXN2, MPO SMN1; SMN2 1033/4885HTT 1563/4885STAT3 1063/4885

“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.