SCHEMBL22201084

SCHEMBL22201084

C=CCN(C)Cc1cnc2nc(N)nc(N)c2n1

nearest known ligand 0.57

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
DHFR P00374 4/20 0.56
NOS1 P29475 1/20 0.46

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
SCHEMBL13598112 0.82 DHFR (0.57) DHFRNOS1
SCHEMBL4814896 0.78 DHFR (0.70) DHFR
SCHEMBL4685928 0.74 DHFR (0.61) DHFR
SCHEMBL28524722 0.74 NOS1 (0.54) DHFRNOS1
SCHEMBL8813993 0.74 NOS1 (0.61) DHFRNOS1
SCHEMBL14252994 0.73 DHFR (0.49) DHFRNOS1
SCHEMBL5861648 0.73 DHFR (0.57) DHFR
SCHEMBL14100003 0.73 DHFR (0.62) DHFR
SCHEMBL9621108 0.72 DHFR (0.51) DHFRNOS1
SCHEMBL30432658 0.72 NOS1 (0.55) DHFRNOS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10882862-B2 Compositions, methods, and kits for quantifying methotrexate MICROMASS UK LIMITED (GB) 2021-01-05 US disclosed
US-20200216453-A1 COMPOSITIONS, METHODS, AND KITS FOR QUANTIFYING METHOTREXATE MICROMASS UK LIMITED (GB) 2020-07-09 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-10882862-B2 Compositions, methods, and kits for quantifying methotrexate MTX1, MTX2, MTHFD2 DHFR 4/4885NOS1 4211/4885
US-20200216453-A1 COMPOSITIONS, METHODS, AND KITS FOR QUANTIFYING METHOTREXATE MTX1, MTX2, MTHFD1 DHFR 8/4885NOS1 2690/4885

“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.