SCHEMBL2237239

SCHEMBL2237239

NCc1ccc(-c2cnc(N)nc2N)cc1

nearest known ligand 0.64

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
DHFR P00374 5/20 0.54
HRH3 Q9Y5N1 1/20 0.45
AKT2 P31751 1/20 0.44
ADRB2 P07550 1/20 0.43

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
Hydrochloric Acid SCHEMBL1935888 0.98 DHFR (0.53) DHFRHRH3AKT2ADRB2
SCHEMBL1935597 0.86 DHFR (0.51) DHFRAKT2
SCHEMBL22918661 0.83 AKT2 (0.49) DHFRHRH3AKT2ADRB2
SCHEMBL29615504 0.83 AKT2 (0.49) DHFRHRH3AKT2ADRB2
SCHEMBL31612551 0.81 DHFR (0.61) DHFR
SCHEMBL29116207 0.81 DHFR (0.61) DHFR
SCHEMBL4629601 0.78 ADORA1 (0.63) DHFR
SCHEMBL1388506 0.78 DHFR (0.67) DHFR
SCHEMBL30488033 0.78 ADORA1 (0.63) DHFR
SCHEMBL736022 0.78 DHFR (0.58) DHFR

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 3 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-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

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 DHFR 2554/4885HRH3 11/4885AKT2 3381/4885
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 DHFR 2948/4885HRH3 11/4885AKT2 3594/4885

“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.