SCHEMBL3748945

SCHEMBL3748945

CN(C)CCNC(=O)c1cccc2cc([N+](=O)[O-])ccc12

nearest known ligand 0.51

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.50
POLB P06746 2/20 0.50
AOX1 Q06278 1/20 0.48
RAD52 P43351 3/20 0.47
SMN1; SMN2 Q16637 2/20 0.47
KDM4E B2RXH2 2/20 0.46
ALDH1A1 P00352 2/20 0.46
HSD17B10 Q99714 1/20 0.46
MEN1 O00255 3/20 0.46
KMT2A Q03164 3/20 0.46
MAPT P10636 2/20 0.46
TMEM97 Q5BJF2 1/20 0.45
SIGMAR1 Q99720 1/20 0.45
POLR1A O95602 1/20 0.44
ECE1 P42892 1/20 0.44
MUS81 Q96NY9 1/20 0.44
HTR2C P28335 1/20 0.44
LMNA P02545 1/20 0.43
WDR5 P61964 1/20 0.43

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
SCHEMBL31237300 1.00 HTT (0.50) HTTPOLBAOX1RAD52SMN1; SMN2
SCHEMBL26757977 0.80 HTT (0.56) HTTPOLBSMN1; SMN2KDM4EALDH1A1
SCHEMBL4371080 0.80 RAD52 (0.67) HTTAOX1RAD52SMN1; SMN2KDM4E
SCHEMBL31203036 0.79 HTT (0.67) HTTPOLBSMN1; SMN2KDM4EALDH1A1
SCHEMBL14574206 0.78 HTT (0.49) HTTPOLBSMN1; SMN2KDM4EMAPT
SCHEMBL5713303 0.78 HTT (0.54) HTTPOLBSMN1; SMN2KDM4EALDH1A1
SCHEMBL7460757 0.78 CYP1A2 (0.64) HTTPOLBSMN1; SMN2MEN1KMT2A
SCHEMBL2748233 0.78 ALDH1A1 (0.67) HTTPOLBSMN1; SMN2ALDH1A1MEN1
SCHEMBL18770223 0.77 HTT (0.53) HTTPOLBSMN1; SMN2KDM4EALDH1A1
Hydrochloric Acid SCHEMBL10526031 0.77 RAD52 (0.56) HTTPOLBAOX1RAD52SMN1; SMN2

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-9878984-B2 Anti-cancer compounds NORTHWESTERN UNIVERSITY (US) 2018-01-30 US disclosed
US-20140378503-A1 ANTI-CANCER COMPOUNDS NORTHWESTERN UNIVERSITY 2014-12-25 US disclosed
US-8829025-B2 Anti-cancer compounds NORTHWESTERN UNIVERSITY (US) 2014-09-09 US disclosed
US-20130225634-A1 ANTI-CANCER COMPOUNDS NORTHWESTERN UNIVERSITY (US) 2013-08-29 US disclosed
US-8420665-B2 Anti-cancer compounds NORTHWESTERN UNIVERSITY (US) 2013-04-16 US disclosed
US-20100303719-A1 ANTI-CANCER COMPOUNDS NORTHWESTERN UNIVERSITY (US) 2010-12-02 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 (3 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-20140378503-A1 ANTI-CANCER COMPOUNDS TP53, MKI67, MYC HTT 2573/4885POLB 1443/4885AOX1 2194/4885
US-20100303719-A1 ANTI-CANCER COMPOUNDS TP53, MKI67, MYC HTT 2573/4885POLB 1443/4885AOX1 2194/4885
US-20130225634-A1 ANTI-CANCER COMPOUNDS TP53, MKI67, MYC HTT 2573/4885POLB 1443/4885AOX1 2194/4885

“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.