SCHEMBL2940686

SCHEMBL2940686

O=C(O)c1ccc[n+]([O-])c1Cl

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.47
ALOX15 P16050 1/20 0.44
TSHR P16473 2/20 0.44
SMN1; SMN2 Q16637 3/20 0.41
LMNA P02545 1/20 0.41
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
NR4A1 P22736 2/20 0.39
KDM4E B2RXH2 3/20 0.39
NAPRT Q6XQN6 2/20 0.39
CA12 O43570 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
HMGB1 P09429 1/20 0.39
HPGD P15428 1/20 0.39
CA4 P22748 1/20 0.39
CA6 P23280 1/20 0.39
CA7 P43166 1/20 0.39
CA9 Q16790 1/20 0.39
CA14 Q9ULX7 1/20 0.39

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
SCHEMBL5717562 0.82 KDM4E (0.41) ALDH1A1TSHRLMNAKMT2AKDM4E
SCHEMBL8847207 0.79 ALDH1A1 (0.48) ALDH1A1ALOX15TSHRSMN1; SMN2MEN1
SCHEMBL20599552 0.78 MAPT (0.47) ALDH1A1ALOX15TSHRLMNAKMT2A
SCHEMBL8847256 0.78 ALDH1A1 (0.46) ALDH1A1ALOX15TSHRSMN1; SMN2MEN1
SCHEMBL8536765 0.76 ALDH1A1 (0.44) ALDH1A1ALOX15TSHRSMN1; SMN2MEN1
SCHEMBL7504616 0.76 ALDH1A1 (0.40) ALDH1A1ALOX15TSHRSMN1; SMN2LMNA
SCHEMBL7504625 0.76 ALDH1A1 (0.40) ALDH1A1ALOX15TSHRSMN1; SMN2LMNA
SCHEMBL9632759 0.74 ALDH1A1 (0.43) ALDH1A1ALOX15TSHRSMN1; SMN2LMNA
SCHEMBL3478477 0.74 TSHR (0.56) ALDH1A1TSHRSMN1; SMN2LMNAKDM4E
SCHEMBL11013545 0.73 NR4A1 (0.50) ALDH1A1ALOX15TSHRSMN1; SMN2MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2016079502-A1 METAL CHELATING COMPOUNDS FOR USE IN TREATING DISEASES UNIVERSITY OF NORTHUMBRIA (GB) 2016-05-26 WO disclosed
WO-2016079502-A1 METAL CHELATING COMPOUNDS FOR USE IN TREATING DISEASES UNIVERSITY OF NORTHUMBRIA (GB) 2016-05-26 WO disclosed
EP-2396301-A2 SMALL MOLECULE BRADYKININ B1 RECEPTOR ANTAGONISTS Jerini AG (DE) 2011-12-21 EP disclosed
WO-2010091876-A2 SMALL MOLECULE BRADYKININ B1 RECEPTOR ANTAGONISTS JERINI AG (DE) 2010-08-19 WO disclosed
EP-1363925-B1 MACROLIDE ANTIBIOTICS GLAXO GROUP LTD (GB) 2006-11-15 EP disclosed
US-20060211636-A1 Macrolide Antibiotics ALIHODZIC SULEJMAN 2006-09-21 US disclosed
US-20050215495-A1 Macrolide antibiotics ALIHODZIC SULEJMAN 2005-09-29 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-20050215495-A1 Macrolide antibiotics IL1R1, MRPL12, RPS21 ALDH1A1 2549/4885ALOX15 2590/4885TSHR 723/4885
US-20060211636-A1 Macrolide Antibiotics IL1R1, MRPL12, RPS21 ALDH1A1 2549/4885ALOX15 2590/4885TSHR 723/4885

“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.