SCHEMBL1697641

SCHEMBL1697641

CCOc1ccc(Br)c[n+]1[O-]

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 2/20 0.36
TSHR P16473 1/20 0.36
NQO1 P15559 1/20 0.33
CA12 O43570 2/20 0.32
CA9 Q16790 2/20 0.32
CA1 P00915 1/20 0.32
CA2 P00918 1/20 0.32
CA7 P43166 1/20 0.32
POLB P06746 2/20 0.31
PPARG P37231 1/20 0.31
NR2E3 Q9Y5X4 1/20 0.31
NCOR2 Q9Y618 1/20 0.31
GAA P10253 2/20 0.31
GPR84 Q9NQS5 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
ALDH1A1 P00352 1/20 0.30
PKM P14618 1/20 0.30
APAF1 O14727 1/20 0.30
GRK2 P25098 1/20 0.30
CTDSP1 Q9GZU7 1/20 0.30

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
SCHEMBL15901319 0.85 HPGD (0.40) HPGDCA12CA9CA1CA2
SCHEMBL10330647 0.78 IDH1 (0.37) LMNA
SCHEMBL9618880 0.68 LMNA (0.39) NQO1ALDH1A1LMNA
SCHEMBL3373405 0.68 GAA (0.43) TSHRNQO1CA12CA9CA1
SCHEMBL20578309 0.67 NHERF1 (0.45) TSHRCA12CA9CA1CA2
SCHEMBL2068055 0.67 LMNA (0.39) HPGDTSHRPOLBGAASMN1; SMN2
SCHEMBL304451 0.66
SCHEMBL2159968 0.65 SMN1; SMN2 (0.33) TSHRSMN1; SMN2LMNA
SCHEMBL6136319 0.65
Hydrochloric Acid SCHEMBL4988598 0.65 LMNA (0.37) HPGDTSHRPOLBGAASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2794586-B1 NEW AZIRIDINE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND THEIR USE AS ACETYL-COA CARBOXYLASE INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2016-04-20 EP disclosed
EP-2588451-B1 PIPERIDINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF METABOLIC DISORDERS BOEHRINGER INGELHEIM INT (DE) 2015-12-30 EP disclosed
US-9006450-B2 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-04-14 US disclosed
US-9006450-B2 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-04-14 US disclosed
US-8877741-B2 Pyrrolidine derivatives, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-04 US disclosed
EP-2794586-A1 NEW AZIRIDINE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND THEIR USE AS ACETYL-COA CARBOXYLASE INHIBITORS Boehringer Ingelheim International GmbH (DE) 2014-10-29 EP disclosed
US-20140213568-A1 Pyrrolidine derivatives, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-31 US disclosed
US-8530460-B2 Azetidine derivatives BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-09-10 US disclosed
WO-2013092616-A1 NEW AZIRIDINE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND THEIR USE AS ACETYL-COA CARBOXYLASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-27 WO disclosed
US-20130158004-A1 Azetidine Derivatives BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-20 US disclosed
US-20130158004-A1 Azetidine Derivatives BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-20 US disclosed
EP-2588451-A1 PIPERIDINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF METABOLIC DISORDERS Boehringer Ingelheim International GmbH (DE) 2013-05-08 EP disclosed
US-20120157425-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-21 US disclosed
US-20120157425-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-21 US disclosed
WO-2012001107-A1 PIPERIDINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF METABOLIC DISORDERS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-01-05 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 (3 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-20120157425-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF P2RX5, P2RX3, ABCG2 HPGD 123/4885TSHR 4594/4885NQO1 423/4885
US-20130158004-A1 Azetidine Derivatives GPR119, LIPE, LPL HPGD 1619/4885TSHR 707/4885NQO1 1874/4885
US-20140213568-A1 Pyrrolidine derivatives, pharmaceutical compositions and uses thereof PEPD, PGA5, PYCR1 HPGD 26/4885TSHR 4148/4885NQO1 796/4885

“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.