SCHEMBL5231024

SCHEMBL5231024

CC(C)C(C#N)c1ccc2ccccc2c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
UGT2B7 P16662 1/20 0.53
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
AOC3 Q16853 2/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2D6 P10635 1/20 0.42
TSHR P16473 1/20 0.42
HIF1A Q16665 1/20 0.42
ATM Q13315 1/20 0.42
MMP9 P14780 1/20 0.41
ADRA2A P08913 2/20 0.40
ADRA2B P18089 2/20 0.40
ADRA2C P18825 2/20 0.40
SLC6A2 P23975 1/20 0.40
SLC6A4 P31645 1/20 0.40
SLC6A3 Q01959 1/20 0.40
ESR1 P03372 2/20 0.39
ESR2 Q92731 2/20 0.39
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38

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
SCHEMBL11546302 0.86 UGT2B7 (0.47) UGT2B7MEN1KMT2AAOC3CYP1A2
SCHEMBL3673974 0.86 UGT2B7 (0.56) UGT2B7MEN1KMT2AAOC3CYP1A2
SCHEMBL8116258 0.82 SLC6A2 (0.55) UGT2B7MEN1KMT2AAOC3CYP1A2
SCHEMBL10399050 0.81 UGT2B7 (0.57) UGT2B7MEN1KMT2AAOC3CYP1A2
SCHEMBL17455440 0.81 UGT2B7 (0.57) UGT2B7MEN1KMT2AAOC3CYP1A2
Water SCHEMBL9839828 0.78 UGT2B7 (0.68) UGT2B7MEN1KMT2AAOC3CYP1A2
SCHEMBL3663686 0.77 SLC6A2 (0.54) UGT2B7MEN1KMT2ACYP2D6TSHR
SCHEMBL11547167 0.76 UGT2B7 (0.47) UGT2B7MEN1KMT2AAOC3CYP1A2
SCHEMBL11323036 0.76 UGT2B7 (0.50) UGT2B7MEN1KMT2AAOC3CYP1A2
SCHEMBL17455348 0.76 SLC6A2 (0.56) UGT2B7MEN1KMT2AAOC3CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1818326-A1 Nitrogen-containing heterocyclic compounds and pharmaceutical composition containing the compounds Eisai R&D Management Co., Ltd. (JP) 2007-08-15 EP disclosed
EP-1818326-A1 Nitrogen-containing heterocyclic compounds and pharmaceutical composition containing the compounds Eisai R&D Management Co., Ltd. (JP) 2007-08-15 EP disclosed
EP-1254895-B1 NITROGENOUS CYCLIC COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME EISAI R&D MAN CO LTD (JP) 2007-05-23 EP disclosed
EP-1254895-B1 NITROGENOUS CYCLIC COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME EISAI R&D MAN CO LTD (JP) 2007-05-23 EP disclosed
US-20060084658-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2006-04-20 US disclosed
US-6906072-B1 Piperazine compound and pharmaceutical composition containing the compound EISAI CO., LTD. (JP) 2005-06-14 US disclosed
CN-1205185-C Nitrogen-containing cyclic compound and pharmaceutical composition containing the same EISAI CO LTD (JP) 2005-06-08 CN disclosed
US-20040220193-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound EISAI CO., LTD. 2004-11-04 US disclosed
CN-1395562-A Nitrogenous cyclic compounds and pharmaceutical compositions containing the same EISAI CO LTD (JP) 2003-02-05 CN disclosed
EP-1254895-A1 NITROGENOUS CYCLIC COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME Eisai Co., Ltd. (JP) 2002-11-06 EP disclosed
US-4164415-A Branched alkyl-2-naphthaleneacetic acids as herbicides and insecticide intermediates AMERICAN CYANAMID CO. (US) 1979-08-14 US disclosed
US-4088782-A Substituted-benzyl α-C1 -C4 alkyl-2-naphthaleneacetates as insecticidal agents AMERICAN CYANAMID COMPANY (US) 1978-05-09 US disclosed
US-4046799-A INSECTICIDES AMERICAN CYANAMID COMPANY (US) 1977-09-06 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-20040220193-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound CACNA1D, CACNA1B, CACNA1E UGT2B7 3332/4885MEN1 3051/4885KMT2A 2669/4885
US-20060084658-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound CACNA1B, CACNA1E, CACNA1D UGT2B7 3317/4885MEN1 2708/4885KMT2A 3593/4885

“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.