SCHEMBL4656004

SCHEMBL4656004

N#CC(C#N)Cc1ccccc1Br

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CYP1A1 P04798 2/20 0.43
CYP1A2 P05177 2/20 0.43
CYP1B1 Q16678 2/20 0.43
TAAR1 Q96RJ0 3/20 0.42
IDO1 P14902 2/20 0.41
SLC6A2 P23975 1/20 0.38
SLC6A4 P31645 1/20 0.38
CTSS P25774 1/20 0.38
CTSK P43235 1/20 0.38
PYCR1 P32322 1/20 0.37
PPARG P37231 1/20 0.36
PPARA Q07869 1/20 0.36
TSHR P16473 2/20 0.35
TRPA1 O75762 1/20 0.34
CYP2A13 Q16696 1/20 0.34
HPGD P15428 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33

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
SCHEMBL27658783 0.80 CYP1A2 (0.41) CYP1A1CYP1A2CYP1B1TAAR1IDO1
SCHEMBL197986 0.80 CYP1A1 (0.41) CYP1A1CYP1A2CYP1B1TAAR1IDO1
SCHEMBL28608574 0.77 SLC6A2 (0.44) CYP1A1CYP1A2CYP1B1TAAR1IDO1
SCHEMBL1797853 0.75 IDO1 (0.45) CYP1A2TAAR1IDO1SLC6A2SLC6A4
SCHEMBL1443585 0.75 TAAR1 (0.43) TAAR1IDO1SLC6A2SLC6A4CTSS
SCHEMBL1442835 0.75 TAAR1 (0.42) TAAR1SLC6A2SLC6A4PPARGPPARA
SCHEMBL28179965 0.75 FDPS (0.38) CYP1A1CYP1A2CYP1B1TSHRTRPA1
SCHEMBL28647388 0.75 SLC6A2 (0.45) SLC6A2SLC6A4TSHRHPGD
SCHEMBL14135697 0.75 TRPA1 (0.34) CYP1A1CYP1A2CYP1B1TSHRTRPA1
SCHEMBL14720291 0.72 CTNNB1 (0.47) CYP1A2SLC6A4CTSSCTSKHPGD

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-1385817-B1 MALONONITRILE COMPOUNDS AND THEIR USE AS PESTICIDES SUMITOMO CHEMICAL CO (JP) 2008-12-03 EP disclosed
EP-1385817-B1 MALONONITRILE COMPOUNDS AND THEIR USE AS PESTICIDES SUMITOMO CHEMICAL CO (JP) 2008-12-03 EP disclosed
US-7402691-B2 Malononitrile compounds and their use as pesticides SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2008-07-22 US disclosed
US-7402691-B2 Malononitrile compounds and their use as pesticides SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2008-07-22 US disclosed
US-7011838-B2 Malononitrile compounds and their use as pesticides SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2006-03-14 US disclosed
US-20050209323-A1 Malononitrile compounds and their use as pesticides OTAKA KEN 2005-09-22 US disclosed
US-20040138065-A1 Malononitrile compounds and their use as pesticides SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2004-07-15 US disclosed
EP-1385817-A2 MALONONITRILE COMPOUNDS AND THEIR USE AS PESTICIDES SUMITOMO CHEMICAL COMPANY LIMITED (JP) 2004-02-04 EP disclosed
WO-2002090320-A2 MALONONITRILE COMPOUNDS AND THEIR USE AS PESTICIDES SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2002-11-14 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 (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-20050209323-A1 Malononitrile compounds and their use as pesticides C1S, C1R, C5 CYP1A1 280/4885CYP1A2 700/4885CYP1B1 266/4885
US-20040138065-A1 Malononitrile compounds and their use as pesticides CBR1, MAL2, CBR3 CYP1A1 135/4885CYP1A2 642/4885CYP1B1 115/4885

“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.