SCHEMBL2589477

SCHEMBL2589477

CC(C)(C)c1ccc(C(=O)O)cc1C#N

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.48
HPGD P15428 1/20 0.48
RARB P10826 4/20 0.44
RARG P13631 4/20 0.44
RARA P10276 2/20 0.41
RXRA P19793 3/20 0.41
RXRB P28702 3/20 0.41
RXRG P48443 1/20 0.41
SRD5A2 P31213 1/20 0.41
MEN1 O00255 1/20 0.40
POLB P06746 1/20 0.40
APEX1 P27695 1/20 0.40
KMT2A Q03164 1/20 0.40
CTDSP1 Q9GZU7 1/20 0.40
ACE2 Q9BYF1 1/20 0.40
SLC22A12 Q96S37 1/20 0.39
ABCC9 O60706 1/20 0.39
ABCC8 Q09428 1/20 0.39
KCNJ11 Q14654 1/20 0.39
KCNJ8 Q15842 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
SCHEMBL4079389 0.83 RXRA (0.44) ALDH1A1HPGDRXRARXRBRXRG
SCHEMBL16955474 0.82 AR (0.37) ALDH1A1HPGDMEN1KMT2ASLC22A12
SCHEMBL2592563 0.82 NOTUM (0.48) ALDH1A1HPGDMEN1KMT2A
SCHEMBL13653068 0.77 RARB (0.51) RARBRARGRARARXRARXRB
SCHEMBL29472005 0.77 ALDH1A1 (0.59) ALDH1A1HPGDPOLB
SCHEMBL4844022 0.77 ALDH1A1 (0.59) ALDH1A1HPGDPOLB
SCHEMBL16953814 0.77 AR (0.33) ALDH1A1HPGDSLC22A12
SCHEMBL3959215 0.77 ALDH1A1 (0.51) ALDH1A1HPGDMEN1KMT2A
SCHEMBL31186416 0.77 ALDH1A1 (0.51) ALDH1A1HPGDMEN1KMT2A
SCHEMBL10963399 0.76 ABCC9 (0.44) ALDH1A1HPGDSRD5A2MEN1KMT2A

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 19 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
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-9365588-B2 Benzoxazines as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-06-14 US 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-20140309220-A1 BENZOXAZINES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED 2014-10-16 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-20140171427-A1 Heterocyclic chromene-spirocyclic piperidine amides as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-06-19 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
US-20110306607-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-12-15 US 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
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 ALDH1A1 1614/4885HPGD 947/4885RARB 2733/4885
US-20110306607-A1 HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS KCNJ2, TRPV1, KCNJ1 ALDH1A1 1614/4885HPGD 947/4885RARB 2733/4885
US-20140309220-A1 BENZOXAZINES AS MODULATORS OF ION CHANNELS KCNJ1, KCNJ2, KCNJ11 ALDH1A1 1441/4885HPGD 758/4885RARB 2908/4885

“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.