SCHEMBL4542559

SCHEMBL4542559

C=CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CC=C)c1=O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 10/20 0.69
ADORA2A P29274 6/20 0.69
ADORA3 P0DMS8 5/20 0.69
KDM4E B2RXH2 4/20 0.69
ALDH1A1 P00352 4/20 0.69
HPGD P15428 4/20 0.69
HSD17B10 Q99714 4/20 0.69
GLA P06280 3/20 0.69
MEN1 O00255 2/20 0.69
TSHR P16473 2/20 0.69
KMT2A Q03164 2/20 0.69
ADORA1 P30542 2/20 0.65
CYP2C19 P33261 2/20 0.58
NFKB1 P19838 1/20 0.58
MAPT P10636 1/20 0.54
THRB P10828 1/20 0.54
BLM P54132 1/20 0.54
RCE1 Q9Y256 1/20 0.54
CYP2D6 P10635 1/20 0.51
ALOX15 P16050 1/20 0.51

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
SCHEMBL10747983 0.86 ADORA2B (0.70) ADORA2BADORA2AADORA3KDM4EALDH1A1
SCHEMBL14564545 0.84 ADORA2B (0.67) ADORA2BADORA2AADORA3KDM4EALDH1A1
SCHEMBL3435824 0.83 ADORA2B (0.80) ADORA2BADORA2AADORA3KDM4EALDH1A1
SCHEMBL10806138 0.83 ADORA2B (0.81) ADORA2BADORA2AADORA3KDM4EALDH1A1
SCHEMBL1321892 0.82 ADORA2B (1.00) ADORA2BADORA2AADORA3KDM4EALDH1A1
SCHEMBL10807027 0.82 ADORA2B (0.79) ADORA2BADORA2AADORA3KDM4EALDH1A1
SCHEMBL10806711 0.81 ADORA2B (0.98) ADORA2BADORA2AADORA3KDM4EALDH1A1
SCHEMBL14129146 0.79 ADORA2B (0.94) ADORA2BADORA2AADORA3KDM4EALDH1A1
SCHEMBL10627309 0.79 ADORA1 (0.68) ADORA2BADORA2AADORA3ADORA1
Hydrochloric Acid SCHEMBL10631345 0.78 ADORA1 (0.67) ADORA2BADORA2AADORA3ADORA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4772607-A ALZHEIMER*S DISEASE, CNS STIMULANT, ANTIFIBRILLATORY, BRONCHODILATOR WARNER-LAMBERT COMPANY (US) 1988-09-20 US claimed
US-8871751-B2 Compositions and methods relating to nuclear hormone and steroid hormone receptors including inhibitors of estrogen receptor alpha-mediated gene expression and inhibition of breast cancer THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2014-10-28 US disclosed
US-20090291972-A1 Compositions and Methods Relating to Nuclear Hormone and Steroid Hormone Receptors Including Inhibitors of Estrogen Receptor Alpha-mediated Gene Expression and Inhibition of Breast Cancer THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS 2009-11-26 US disclosed
WO-1999031101-A1 ADENOSINE RECEPTOR ANTAGONISTS WITH IMPROVED BIOACTIVITY UNIVERSITY OF SOUTH FLORIDA (US) 1999-06-24 WO disclosed
US-4772607-A ALZHEIMER*S DISEASE, CNS STIMULANT, ANTIFIBRILLATORY, BRONCHODILATOR WARNER-LAMBERT COMPANY (US) 1988-09-20 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-20090291972-A1 Compositions and Methods Relating to Nuclear Hormone and Steroid Hormone Receptors Including Inhibitors of Estrogen Receptor Alpha-mediated Gene Expression and Inhibition of Breast Cancer PGR, ESR1, CYP19A1 ADORA2B 486/4885ADORA2A 566/4885ADORA3 781/4885

“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.