SCHEMBL1613741

SCHEMBL1613741

COc1ccc(I)cc1-c1cnc(N)nc1N

nearest known ligand 0.55

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
DHFR P00374 3/20 0.55
HTT P42858 1/20 0.47
ADORA1 P30542 2/20 0.45
P2RX3 P56373 3/20 0.43
P2RX2 Q9UBL9 3/20 0.43
ADORA2A P29274 1/20 0.42

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
SCHEMBL30488023 0.84 DHFR (0.56) DHFRHTTP2RX3P2RX2
SCHEMBL1388631 0.84 DHFR (0.56) DHFRHTTP2RX3P2RX2
SCHEMBL1614076 0.82 DHFR (0.55) DHFRHTTADORA1P2RX3P2RX2
SCHEMBL1612609 0.80 DHFR (0.51) DHFR
SCHEMBL27641705 0.80 DHFR (0.57) DHFRHTTADORA1P2RX3P2RX2
SCHEMBL27612564 0.79 ADORA1 (0.61) DHFRADORA1P2RX3P2RX2ADORA2A
SCHEMBL4335673 0.78 DHFR (0.56) DHFRADORA1P2RX3P2RX2ADORA2A
Hydrochloric Acid SCHEMBL27641701 0.78 DHFR (0.56) DHFRHTTADORA1P2RX3P2RX2
SCHEMBL1612797 0.77 DHFR (0.45) DHFRADORA1
SCHEMBL5943356 0.76 DHFR (0.64) DHFRHTTP2RX3P2RX2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110086834-A1 ALKYNYL ALCOHOLS AS KINASE INHIBITORS AMGEN INC. (US) 2011-04-14 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 (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-20110086834-A1 ALKYNYL ALCOHOLS AS KINASE INHIBITORS NFKBIA, MAP3K1, MAP3K2 DHFR 2398/4885HTT 4095/4885ADORA1 3982/4885

“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.