SCHEMBL2594977

SCHEMBL2594977

Cc1cc(C(=O)O)ccc1OCCOC(C)C

nearest known ligand 0.59

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.47
CASP6 P55212 1/20 0.47
MRGPRX4 Q96LA9 1/20 0.46
KDM4E B2RXH2 1/20 0.45
ALDH1A1 P00352 1/20 0.45
HTT P42858 1/20 0.45
THRA P10827 1/20 0.45
THRB P10828 1/20 0.45
WDR5 P61964 1/20 0.44

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
SCHEMBL9623925 0.89 POLB (0.55) POLBCASP6MRGPRX4THRATHRB
SCHEMBL7392318 0.84 CA12 (0.61) POLBCASP6HTT
SCHEMBL2592269 0.83 KDM4E (0.50) POLBCASP6MRGPRX4KDM4ETHRA
SCHEMBL12492247 0.81 THRA (0.56) POLBCASP6MRGPRX4ALDH1A1THRA
SCHEMBL12492815 0.81 MRGPRX4 (0.50) POLBCASP6MRGPRX4KDM4ETHRA
SCHEMBL1665325 0.81 TSHR (0.49) POLBCASP6MRGPRX4KDM4EALDH1A1
SCHEMBL27632253 0.80 MYC (0.51) MRGPRX4ALDH1A1
SCHEMBL17931010 0.80 WDR5 (0.63) ALDH1A1THRATHRBWDR5
SCHEMBL12492289 0.80 RARB (0.52) MRGPRX4KDM4EALDH1A1THRATHRB
SCHEMBL30962301 0.80 THRA (0.51) POLBCASP6MRGPRX4HTTTHRA

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-2595989-B1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMA (US) 2016-07-13 EP disclosed
US-9365588-B2 Benzoxazines as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-06-14 US disclosed
US-20140309220-A1 BENZOXAZINES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED 2014-10-16 US disclosed
US-20140171427-A1 Heterocyclic chromene-spirocyclic piperidine amides as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-06-19 US disclosed
US-8598164-B2 Heterocyclic chromene-spirocyclic piperidine amides as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-12-03 US disclosed
EP-2595989-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS Vertex Pharmaceuticals Incorporated (US) 2013-05-29 EP disclosed
WO-2013067248-A1 BENZOXAZINES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-05-10 WO disclosed
US-20110306607-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-12-15 US disclosed
WO-2011140425-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-11-10 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-20140171427-A1 Heterocyclic chromene-spirocyclic piperidine amides as modulators of ion channels KCNJ2, TRPV1, KCNJ1 POLB 4630/4885CASP6 4070/4885MRGPRX4 2577/4885
US-20110306607-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS KCNJ2, TRPV1, KCNJ1 POLB 4630/4885CASP6 4070/4885MRGPRX4 2577/4885
US-20140309220-A1 BENZOXAZINES AS MODULATORS OF ION CHANNELS KCNJ1, KCNJ2, KCNJ11 POLB 4734/4885CASP6 3573/4885MRGPRX4 345/4885

“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.