SCHEMBL3352383

SCHEMBL3352383

Cc1cc(C[C@@H](O)C(=O)O)cc([N+](=O)[O-])c1N

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
FBP1 P09467 3/20 0.39
KDM6B O15054 1/20 0.38
GRM8 O00222 1/20 0.37
GRM6 O15303 1/20 0.37
GRM4 Q14833 1/20 0.37
TSHR P16473 3/20 0.37
ALDH1A1 P00352 3/20 0.36
CYP3A4 P08684 1/20 0.36
RECQL P46063 1/20 0.36
LMNA P02545 1/20 0.36
MAPT P10636 1/20 0.35

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
SCHEMBL3351615 1.00 FBP1 (0.39) FBP1KDM6BGRM8GRM6GRM4
SCHEMBL3351604 1.00 FBP1 (0.39) FBP1KDM6BGRM8GRM6GRM4
SCHEMBL4494498 0.85 ALDH1A1 (0.46) FBP1TSHRALDH1A1CYP3A4RECQL
SCHEMBL3088279 0.83 KDM6B (0.47) KDM6BTSHRALDH1A1CYP3A4RECQL
SCHEMBL3088275 0.83 KDM6B (0.47) KDM6BTSHRALDH1A1CYP3A4RECQL
SCHEMBL3355996 0.78 TSHR (0.40) TSHRALDH1A1CYP3A4RECQLLMNA
SCHEMBL22090005 0.77 ALDH1A1 (0.44) TSHRALDH1A1CYP3A4RECQLLMNA
SCHEMBL7513136 0.77 LMNA (0.53) KDM6BTSHRALDH1A1CYP3A4LMNA
SCHEMBL7513133 0.77 LMNA (0.53) KDM6BTSHRALDH1A1CYP3A4LMNA
SCHEMBL4494503 0.74 ALDH1A1 (0.39) TSHRALDH1A1CYP3A4RECQLLMNA

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
US-20100144716-A1 New CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-06-10 US disclosed
US-7696209-B2 CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-13 US disclosed
US-7696195-B2 Selected CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-13 US disclosed
US-7625886-B2 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-01 US disclosed
US-20090186881-A1 CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-07-23 US disclosed
US-20070099903-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-05-03 US disclosed
US-20050256099-A1 Selected CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-11-17 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 (4 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-20090186881-A1 CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA FBP1 3047/4885KDM6B 4799/4885GRM8 1069/4885
US-20070099903-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA FBP1 3198/4885KDM6B 4828/4885GRM8 1232/4885
US-20100144716-A1 New CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA FBP1 3079/4885KDM6B 4822/4885GRM8 1073/4885
US-20050256099-A1 Selected CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA FBP1 2357/4885KDM6B 4699/4885GRM8 1180/4885

“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.