SCHEMBL506801

SCHEMBL506801

CC(C)(Oc1ccc(C#N)nc1)C(F)(F)F

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 1/20 0.41
CCR2 P41597 1/20 0.36
AR P10275 1/20 0.36
SLC40A1 Q9NP59 1/20 0.34
CHEK1 O14757 5/20 0.34
ALOX5AP P20292 1/20 0.33
FEN1 P39748 1/20 0.33
SLC22A12 Q96S37 1/20 0.33
DGAT1 O75907 1/20 0.33
NSD2 O96028 1/20 0.33
NSD3 Q9BZ95 1/20 0.33
PDE10A Q9Y233 1/20 0.32
KDM4E B2RXH2 1/20 0.32
NQO1 P15559 1/20 0.32
CTSS P25774 1/20 0.31
SLC7A5 Q01650 1/20 0.31

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
SCHEMBL22397178 0.86 TRPA1 (0.43) TRPA1ARSLC40A1CHEK1ALOX5AP
SCHEMBL11894343 0.82 AR (0.39) TRPA1ARSLC40A1CHEK1ALOX5AP
SCHEMBL10329121 0.82 TRPA1 (0.55) TRPA1ARSLC40A1ALOX5APFEN1
SCHEMBL29620884 0.82 TRPA1 (0.55) TRPA1ARSLC40A1ALOX5APFEN1
SCHEMBL10329120 0.79 TRPA1 (0.43) TRPA1CCR2ARSLC40A1CHEK1
SCHEMBL19767081 0.77 AR (0.39) TRPA1ARSLC40A1CHEK1DGAT1
SCHEMBL17162369 0.75 AR (0.41) TRPA1ARSLC40A1CHEK1ALOX5AP
SCHEMBL506442 0.75 KIF11 (0.41) TRPA1KDM4E
SCHEMBL21174927 0.74 TRPA1 (0.40) TRPA1SLC40A1CHEK1ALOX5APFEN1
SCHEMBL17992210 0.73 TRPA1 (0.39) TRPA1ARSLC40A1CHEK1ALOX5AP

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-1720836-B1 6-SUBSTITUTED 2,3,4,5-TETRAHYDRO-1H-BENZO [D]AZEPINES AS 5-HT2C RECEPTOR AGONISTS LILLY CO ELI (US) 2014-04-16 EP disclosed
US-8580780-B2 6 substituted 2, 3,4,5 tetrahydro-1H-benzo[d]azepines as 5-HT2C receptor agonist ELI LILLY AND COMPANY (US) 2013-11-12 US disclosed
US-8580780-B2 6 substituted 2, 3,4,5 tetrahydro-1H-benzo[d]azepines as 5-HT2C receptor agonist ELI LILLY AND COMPANY (US) 2013-11-12 US disclosed
US-8580780-B2 6 substituted 2, 3,4,5 tetrahydro-1H-benzo[d]azepines as 5-HT2C receptor agonist ELI LILLY AND COMPANY (US) 2013-11-12 US disclosed
EP-2479168-A1 6-Substituted 2,3,4,5-Tetrahydro-1H-Benzo [d]Azepines as 5-HT2C Receptor Agonists ELI LILLY AND COMPANY (US) 2012-07-25 EP disclosed
EP-2479168-A1 6-Substituted 2,3,4,5-Tetrahydro-1H-Benzo [d]Azepines as 5-HT2C Receptor Agonists ELI LILLY AND COMPANY (US) 2012-07-25 EP disclosed
US-20120028961-A1 6 Substituted 2, 3,4,5 Tetrahydro-1H-Benzo[d]Azepines as 5-HT2c Receptor Agonist ELI LILLY AND COMPANY (US) 2012-02-02 US disclosed
US-20120028961-A1 6 Substituted 2, 3,4,5 Tetrahydro-1H-Benzo[d]Azepines as 5-HT2c Receptor Agonist ELI LILLY AND COMPANY (US) 2012-02-02 US disclosed
US-20120028961-A1 6 Substituted 2, 3,4,5 Tetrahydro-1H-Benzo[d]Azepines as 5-HT2c Receptor Agonist ELI LILLY AND COMPANY (US) 2012-02-02 US disclosed
US-8022062-B2 6-substituted 2,3,4,5-tetrahydro-1H-benzo[d]azepines as 5-HT2C receptor agonists ELI LILLY AND COMPANY (US) 2011-09-20 US disclosed
US-8022062-B2 6-substituted 2,3,4,5-tetrahydro-1H-benzo[d]azepines as 5-HT2C receptor agonists ELI LILLY AND COMPANY (US) 2011-09-20 US disclosed
US-8022062-B2 6-substituted 2,3,4,5-tetrahydro-1H-benzo[d]azepines as 5-HT2C receptor agonists ELI LILLY AND COMPANY (US) 2011-09-20 US disclosed
US-20090099155-A1 6-SUBSTITUTED 2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINES AS 5-HT2C RECEPTOR AGONISTS ARRAY BIOPHARMA, INC. 2009-04-16 US disclosed
US-20090099155-A1 6-SUBSTITUTED 2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINES AS 5-HT2C RECEPTOR AGONISTS ARRAY BIOPHARMA, INC. 2009-04-16 US disclosed
US-20090099155-A1 6-SUBSTITUTED 2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINES AS 5-HT2C RECEPTOR AGONISTS ARRAY BIOPHARMA, INC. 2009-04-16 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-20090099155-A1 6-SUBSTITUTED 2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINES AS 5-HT2C RECEPTOR AGONISTS HTR2C, HTR5A, HTR4 TRPA1 484/4885CCR2 511/4885AR 251/4885
US-20120028961-A1 6 Substituted 2, 3,4,5 Tetrahydro-1H-Benzo[d]Azepines as 5-HT2c Receptor Agonist HTR2C, HTR4, HTR1A TRPA1 439/4885CCR2 467/4885AR 273/4885

“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.