SCHEMBL2236992

SCHEMBL2236992

CC(=O)NCc1ccc(CN2CCCC2)cc1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.65
KDM4E B2RXH2 1/20 0.65
NCF1 P14598 1/20 0.62
HDAC1 Q13547 2/20 0.55
HDAC6 Q9UBN7 2/20 0.55
HDAC8 Q9BY41 1/20 0.55
HRH3 Q9Y5N1 3/20 0.55
HTR2A P28223 2/20 0.54
CHRM1 P11229 1/20 0.54
MCHR1 Q99705 1/20 0.54
KMT2A Q03164 1/20 0.53
POLB P06746 1/20 0.53
MAPT P10636 1/20 0.53
RAB9A P51151 1/20 0.53
ACACB O00763 1/20 0.52
MLLT1 Q03111 3/20 0.51
CYP2D6 P10635 1/20 0.51
OPRK1 P41145 1/20 0.51
HTR2C P28335 1/20 0.50
HTR2B P41595 1/20 0.50

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
SCHEMBL5500400 0.98 ALDH1A1 (0.68) ALDH1A1KDM4ENCF1HDAC1HDAC6
SCHEMBL18069353 0.87 RAB9A (0.56) ALDH1A1KDM4EHRH3HTR2AKMT2A
SCHEMBL12412605 0.87 HDAC6 (0.60) ALDH1A1KDM4ENCF1HDAC6HRH3
SCHEMBL5987082 0.86 SIGMAR1 (0.51) ALDH1A1KDM4EHRH3CHRM1KMT2A
SCHEMBL5987085 0.86 HRH3 (0.69) ALDH1A1KDM4EHRH3HTR2ACHRM1
Hydrochloric Acid SCHEMBL7991650 0.84 ALDH1A1 (0.64) ALDH1A1HRH3KMT2AMLLT1
SCHEMBL3440319 0.84 NCF1 (0.58) ALDH1A1KDM4ENCF1HDAC1HDAC6
SCHEMBL15513484 0.83 HRH3 (0.60) ALDH1A1KDM4ENCF1HDAC1HDAC6
SCHEMBL13293921 0.83 CYP2D6 (0.57) ALDH1A1KDM4EMLLT1CYP2D6OPRK1
SCHEMBL5505475 0.83 KDM4E (0.64) ALDH1A1KDM4EHDAC1HDAC6HDAC8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
WO-2010020556-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC NEUROSCIENCES GMBH (DE) 2010-02-25 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-20140073627-A1 BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 ALDH1A1 3283/4885KDM4E 2806/4885NCF1 1517/4885
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 ALDH1A1 3363/4885KDM4E 2968/4885NCF1 1606/4885

“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.