SCHEMBL4556872

SCHEMBL4556872

Cc1cncc(-c2cc([C@@]3(C)NC(=N)N(C)C(=O)[C@@H]3C)sc2C)c1

nearest known ligand 0.33

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
BRD4 O60885 5/20 0.33
TAF1 P21675 5/20 0.33
ATAD2 Q6PL18 5/20 0.33
CYP2A6 P11509 1/20 0.32
BRD2 P25440 1/20 0.30
BRD3 Q15059 1/20 0.30
BRDT Q58F21 1/20 0.30

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
SCHEMBL4549148 0.89 BACE1 (0.42)
SCHEMBL4560000 0.84 BRD4 (0.31) BRD4TAF1ATAD2
SCHEMBL4557575 0.82 BACE1 (0.38) BRD4TAF1ATAD2CYP2A6
SCHEMBL8437087 0.80 BRD4 (0.32) BRD4TAF1ATAD2CYP2A6
SCHEMBL13054219 0.77 BACE1 (0.37) BRD4
SCHEMBL7570574 0.77 BACE1 (0.37) BRD4
SCHEMBL2968646 0.74 CYP3A4 (0.34)
SCHEMBL13054035 0.74 CYP3A4 (0.34)
SCHEMBL4556665 0.73 HSD17B1 (0.35) BRD4TAF1ATAD2
SCHEMBL4556668 0.73 HSD17B1 (0.35) BRD4TAF1ATAD2

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-20120232064-A1 ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION (US) 2012-09-13 US disclosed
US-8168641-B2 Aspartyl protease inhibitors SCHERING CORPORATION (US) 2012-05-01 US disclosed
US-20070287692-A1 ASPARTYL PROTEASE INHIBITORS MERCK SHARP & DOHME LLC 2007-12-13 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-20120232064-A1 ASPARTYL PROTEASE INHIBITORS CHRM1, CHRM2, BACE1 BRD4 3344/4885TAF1 2365/4885ATAD2 3482/4885
US-20070287692-A1 ASPARTYL PROTEASE INHIBITORS CHRM1, CHRM2, BACE1 BRD4 3344/4885TAF1 2365/4885ATAD2 3482/4885

“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.