SCHEMBL18779299

SCHEMBL18779299

CCc1ncc([N+](=O)[O-])c(-c2ccccc2)n1

nearest known ligand 0.47

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PIN1 Q13526 9/20 0.47
KMT2A Q03164 2/20 0.44
MEN1 O00255 1/20 0.44
ALDH1A1 P00352 2/20 0.42
TDP1 Q9NUW8 1/20 0.40
GSK3B P49841 1/20 0.40
PIM1 P11309 1/20 0.38
PIM3 Q86V86 1/20 0.38
TP53 P04637 1/20 0.38

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
SCHEMBL17110470 0.85 PIN1 (0.47) PIN1KMT2AMEN1ALDH1A1TDP1
SCHEMBL17110503 0.80 PIN1 (0.43) PIN1KMT2AMEN1ALDH1A1TDP1
SCHEMBL11903190 0.77 KMT2A (0.48) PIN1KMT2AMEN1ALDH1A1TDP1
SCHEMBL27538176 0.77 ADORA1 (0.50) PIN1KMT2AMEN1ALDH1A1
SCHEMBL12963787 0.73 GPR84 (0.41) KMT2AMEN1ALDH1A1TDP1TP53
SCHEMBL8257761 0.73 PIN1 (0.39) PIN1KMT2AMEN1ALDH1A1PIM3
SCHEMBL18231594 0.73 PIN1 (0.60) PIN1ALDH1A1
SCHEMBL18779303 0.73 ALDH1A1 (0.46) ALDH1A1
SCHEMBL25560081 0.71 KMT2A (0.47) KMT2AMEN1ALDH1A1TDP1
SCHEMBL6617821 0.70 ALDH1A1 (0.53) KMT2AMEN1ALDH1A1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9815846-B2 TrkA kinase inhibitors, compositions and methods thereof MERCK SHARP & DOHME CORP. (US) 2017-11-14 US disclosed
US-20170114071-A1 TRKA KINASE INHIBITORS, COMPOSITIONS AND METHODS THEREOF MERCK SHARP & DOHME CORP. (US) 2017-04-27 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 (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-20170114071-A1 TRKA KINASE INHIBITORS, COMPOSITIONS AND METHODS THEREOF NGFR, NGF, NTRK1 PIN1 1271/4885KMT2A 3308/4885MEN1 4696/4885

“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.