SCHEMBL20734745

SCHEMBL20734745

Nc1ncc(C2CCN(c3ccc(C(F)(F)F)nc3)CC2)c(N)n1

nearest known ligand 0.67

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
DHFR P00374 9/20 0.67
CYP3A4 P08684 2/20 0.46
LCAT P04180 2/20 0.43
HRH3 Q9Y5N1 1/20 0.42
CCNC P24863 1/20 0.40
CDK8 P49336 1/20 0.40
RBP4 P02753 1/20 0.39

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
SCHEMBL20734741 0.84 DHFR (0.50) DHFRLCAT
SCHEMBL20804283 0.80 DHFR (1.00) DHFR
SCHEMBL10690764 0.79 DHFR (0.63) DHFR
SCHEMBL4492813 0.76 DHFR (0.56) DHFRCYP3A4LCATHRH3CCNC
SCHEMBL10690355 0.76 MEN1 (0.54) DHFRHRH3
SCHEMBL28323089 0.76 MEN1 (0.48) DHFR
SCHEMBL10691450 0.76 DHFR (0.65) DHFRHRH3
SCHEMBL10686944 0.76 DHFR (0.45) DHFR
SCHEMBL16648419 0.75 DHFR (0.50) DHFRCYP3A4LCATHRH3CCNC
SCHEMBL31615430 0.74 CYP3A4 (0.55) DHFRCYP3A4LCATHRH3CCNC

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-20200270233-A1 DHFR INHIBITORS, COMPOSITIONS, AND METHODS RELATED THERETO Vyera Pharmaceuticals, LLC 2020-08-27 US disclosed
WO-2019032458-A1 DHFR INHIBITORS, COMPOSITIONS, AND METHODS RELATED THERETO Vyera Pharmaceuticals, LLC (US) 2019-02-14 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 (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-20200270233-A1 DHFR INHIBITORS, COMPOSITIONS, AND METHODS RELATED THERETO DHFR, DHODH, FPGS DHFR 1/4885CYP3A4 1013/4885LCAT 390/4885

“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.