SCHEMBL3022688

SCHEMBL3022688

COc1cc2c(cc1[N+](=O)[O-])OCO2

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.57
MAPT P10636 5/20 0.57
LMNA P02545 2/20 0.57
HTT P42858 2/20 0.57
MITF O75030 1/20 0.57
HSP90AA1 P07900 1/20 0.57
MAPK1 P28482 1/20 0.57
MEN1 O00255 5/20 0.57
KMT2A Q03164 5/20 0.57
L3MBTL1 Q9Y468 2/20 0.57
POLB P06746 1/20 0.57
MCL1 Q07820 1/20 0.57
CYP1A2 P05177 2/20 0.53
CYP3A4 P08684 2/20 0.53
CYP2D6 P10635 2/20 0.53
CYP2C19 P33261 2/20 0.53
SMN1; SMN2 Q16637 2/20 0.53
NPC1 O15118 1/20 0.53
RAB9A P51151 1/20 0.53
TAAR1 Q96RJ0 1/20 0.53

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
SCHEMBL27195625 0.83 MAPT (0.57) ALDH1A1MAPTLMNAHTTMITF
SCHEMBL11697163 0.82 MAPT (0.53) ALDH1A1MAPTLMNAHTTMITF
SCHEMBL718255 0.81 MAPT (0.74) ALDH1A1MAPTMEN1KMT2AL3MBTL1
SCHEMBL30402519 0.81 MEN1 (0.51) ALDH1A1MAPTLMNAHTTMITF
SCHEMBL1852524 0.81 MEN1 (0.51) ALDH1A1MAPTLMNAHTTMITF
SCHEMBL10778338 0.79 ALDH1A1 (0.62) ALDH1A1MAPTLMNAHTTMAPK1
SCHEMBL1527926 0.79 MAPT (0.53) ALDH1A1MAPTLMNAHTTMITF
SCHEMBL9130814 0.79 MAPT (0.49) ALDH1A1MAPTLMNAHTTMITF
SCHEMBL7818047 0.78 MAPT (0.44) ALDH1A1MAPTLMNAHTTMAPK1
SCHEMBL6370055 0.77 ALDH1A1 (0.57) ALDH1A1MAPTLMNAHTTMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2185562-B1 PYRROLOPYRIMIDINES USEFUL FOR THE TREATMENT OF PROLIFERATIVE DISEASES JANSSEN PHARMACEUTICA NV (BE) 2015-12-02 EP disclosed
US-8318731-B2 Pyrrolopyrimidines JANSSEN PHARMACEUTICA NV (BE) 2012-11-27 US disclosed
US-20120041025-A1 Dihydrolipoic Acid Derivatives Comprising Nitric Oxide and Therapeutic Uses Thereof CARMEL BIOSCIENCES, INC. 2012-02-16 US disclosed
US-20120041025-A1 Dihydrolipoic Acid Derivatives Comprising Nitric Oxide and Therapeutic Uses Thereof CARMEL BIOSCIENCES, INC. 2012-02-16 US disclosed
WO-2010096677-A2 DIHYDROLIPOIC ACID DERIVATIVES COMPRISING NITRIC OXIDE AND THERAPEUTIC USES THEREOF INVASC THERAPEUTICS, INC. (US) 2010-08-26 WO disclosed
US-20100204197-A1 PYRROLOPYRIMIDINES JANSSEN PHARMACEUTICA NV (BE) 2010-08-12 US disclosed
EP-2185562-A1 PYRROLOPYRIMIDINES Janssen Pharmaceutica, N.V. (BE) 2010-05-19 EP disclosed
WO-2009016132-A1 PYRROLOPYRIMIDINES JANSSEN PHARMACEUTICA NV (BE) 2009-02-05 WO disclosed
US-4865617-A Dyeing compositions for keratinous fibres, especially for human hair, containing oxidation dye precursors and heterocyclic couplers L'OREAL (FR) 1989-09-12 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-20100204197-A1 PYRROLOPYRIMIDINES PLK4, PLK2, PLK3 ALDH1A1 2934/4885MAPT 2102/4885LMNA 2529/4885
US-20120041025-A1 Dihydrolipoic Acid Derivatives Comprising Nitric Oxide and Therapeutic Uses Thereof DLD, LDLR, ALOX15 ALDH1A1 609/4885MAPT 3552/4885LMNA 711/4885

“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.