SCHEMBL4737147

SCHEMBL4737147

Cc1ccnc(-c2ccnc(Nc3cc([N+](=O)[O-])ccc3C)n2)c1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.57
GAA P10253 1/20 0.56
MAPT P10636 1/20 0.53
ABL1 P00519 5/20 0.50
BCR P11274 4/20 0.50
PRKCA P17252 4/20 0.50
SRC P12931 2/20 0.49
SYK P43405 1/20 0.49
PLK1 P53350 1/20 0.48
CDK2 P24941 4/20 0.47
CDK4 P11802 2/20 0.47
PIK3CA P42336 5/20 0.44
PIK3CB P42338 5/20 0.44
PIK3CG P48736 5/20 0.44
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44
EGFR P00533 1/20 0.44
AURKA O14965 1/20 0.44
CCNT1 O60563 1/20 0.44
CCNB2 O95067 1/20 0.44

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
SCHEMBL4903403 0.87 ABL1 (0.67) ALDH1A1GAAMAPTABL1BCR
SCHEMBL4266615 0.86 ALDH1A1 (0.55) ALDH1A1GAAMAPTABL1BCR
SCHEMBL4732596 0.85 ALDH1A1 (0.59) ALDH1A1GAAMAPTABL1BCR
SCHEMBL2573788 0.84 ABL1 (0.65) ALDH1A1GAAMAPTABL1BCR
SCHEMBL4263329 0.83 ALDH1A1 (0.54) ALDH1A1GAAMAPTABL1BCR
SCHEMBL3107998 0.82 ABL1 (0.53) ALDH1A1GAAABL1BCRPRKCA
SCHEMBL4737145 0.82 ALDH1A1 (0.55) ALDH1A1GAAMAPTABL1BCR
SCHEMBL4265899 0.82 ALDH1A1 (0.55) ALDH1A1GAAMAPTABL1BCR
SCHEMBL2572266 0.82 ABL1 (0.55) ALDH1A1GAAMAPTABL1BCR
SCHEMBL4732594 0.82 ALDH1A1 (0.58) ALDH1A1GAAMAPTABL1BCR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8466154-B2 Methods and compositions related to wrapping of dehydrons THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2013-06-18 US disclosed
US-20130131076-A1 METHODS AND COMPOSITIONS RELATED TO WRAPPING OF DEHYDRONS THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2013-05-23 US disclosed
WO-2008070350-A9 METHODS AND COMPOSITIONS RELATED TO WRAPPING OF DEHYDRONS UNIV TEXAS (US) 2008-10-23 WO disclosed
WO-2008070350-A2 METHODS AND COMPOSITIONS RELATED TO WRAPPING OF DEHYDRONS THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2008-06-12 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 (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-20130131076-A1 METHODS AND COMPOSITIONS RELATED TO WRAPPING OF DEHYDRONS DKK1, HPN, OSBP2 ALDH1A1 3889/4885GAA 4462/4885MAPT 3980/4885

“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.