SCHEMBL1950885

SCHEMBL1950885

CC1(C)NCCc2ccc([N+](=O)[O-])cc21

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PNMT P11086 6/20 0.54
ADRA2A P08913 4/20 0.54
TDP2 O95551 1/20 0.44
ADRA2B P18089 3/20 0.43
ADRA2C P18825 3/20 0.43
HTR1A P08908 1/20 0.41
CA12 O43570 1/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
CA9 Q16790 1/20 0.41
TDP1 Q9NUW8 4/20 0.41
ALDH1A1 P00352 3/20 0.41
TSHR P16473 1/20 0.41
CYP3A4 P08684 2/20 0.40
CHRNA7 P36544 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
SIRT2 Q8IXJ6 1/20 0.40
MAPT P10636 3/20 0.40
RAB9A P51151 2/20 0.40

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
SCHEMBL1953181 0.89 PNMT (0.56) PNMTADRA2ATDP2ADRA2BADRA2C
SCHEMBL2061534 0.78 TDP2 (0.49) PNMTADRA2ATDP2ADRA2BADRA2C
SCHEMBL26640744 0.75 PNMT (0.55) PNMTADRA2ATDP2ADRA2BADRA2C
SCHEMBL1948906 0.75 PNMT (0.55) PNMTADRA2ATDP2ADRA2BADRA2C
SCHEMBL18595788 0.75 PNMT (0.46) PNMTADRA2ATDP2ADRA2BADRA2C
SCHEMBL22549225 0.74 PARP10 (0.43) ADRA2ATDP1ALDH1A1CYP3A4MAPT
Ammonia Solution, Strong SCHEMBL29113467 0.73 PNMT (0.45) PNMTADRA2ATDP2ADRA2BADRA2C
SCHEMBL1950032 0.73 HTR1A (0.45) PNMTADRA2AADRA2BADRA2CHTR1A
SCHEMBL717840 0.73 PNMT (0.81) PNMTADRA2ATDP2ADRA2BADRA2C
SCHEMBL2060493 0.72 TDP2 (0.45) PNMTADRA2ATDP2ADRA2BADRA2C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2168966-B1 BICYCLOANILINE DERIVATIVE MSD KK (JP) 2016-09-28 EP disclosed
EP-2168966-B1 BICYCLOANILINE DERIVATIVE MSD KK (JP) 2016-09-28 EP disclosed
US-8436004-B2 Bicycloaniline derivative MSD K.K. (JP) 2013-05-07 US disclosed
US-8436004-B2 Bicycloaniline derivative MSD K.K. (JP) 2013-05-07 US disclosed
US-20110135601-A1 BICYCLOANILINE DERIVATIVE BANYU PHARMACEUTICAL CO., LTD. 2011-06-09 US disclosed
US-20110135601-A1 BICYCLOANILINE DERIVATIVE BANYU PHARMACEUTICAL CO., LTD. 2011-06-09 US disclosed
EP-2168966-A1 BICYCLOANILINE DERIVATIVE Banyu Pharmaceutical Co., Ltd. (JP) 2010-03-31 EP disclosed
EP-2168966-A1 BICYCLOANILINE DERIVATIVE Banyu Pharmaceutical Co., Ltd. (JP) 2010-03-31 EP 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 (1 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-20110135601-A1 BICYCLOANILINE DERIVATIVE WEE1, WEE2, CCNK PNMT 4222/4885ADRA2A 1792/4885TDP2 4314/4885

“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.