SCHEMBL835862

SCHEMBL835862

COC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NCC1NC1c1ccccc1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
F2 P00734 1/20 0.42
KDR P35968 2/20 0.33
CA1 P00915 1/20 0.33
CA2 P00918 1/20 0.33
BMP1 P13497 4/20 0.32
SSTR3 P32745 1/20 0.32
TSHR P16473 1/20 0.31
C3AR1 Q16581 1/20 0.31
NPY1R P25929 1/20 0.31
SIRT2 Q8IXJ6 1/20 0.31
SIRT1 Q96EB6 1/20 0.31
SIRT3 Q9NTG7 1/20 0.31
ITGAL P20701 1/20 0.31

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
SCHEMBL829954 1.00 F2 (0.42) F2KDRCA1CA2BMP1
SCHEMBL829955 1.00 F2 (0.42) F2KDRCA1CA2BMP1
SCHEMBL863012 0.86 BMP1 (0.33) CA1CA2BMP1TSHRC3AR1
SCHEMBL14223175 0.79 F2 (0.42) F2KDRCA1CA2BMP1
SCHEMBL829953 0.79 F2 (0.38) F2KDRBMP1ITGAL
SCHEMBL5966592 0.73 SSTR3 (0.47) BMP1SSTR3TSHRNPY1R
SCHEMBL863187 0.72 ELANE (0.46) CA2
SCHEMBL5966484 0.71 BIRC2 (0.44) F2CA1CA2BMP1SSTR3
L-Name SCHEMBL5966636 0.70 NOS1 (0.41) F2TSHR
L-Name SCHEMBL29362113 0.70 NOS1 (0.41) F2TSHR

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-8143375-B2 Aziridine aldehydes, aziridine-conjugated amino derivatives, aziridine-conjugated biomolecules and processes for their preparation THE GOVERNING COUNCIL OF THE UNIVERSITY OF TORONTO (CA) 2012-03-27 US disclosed
US-20100317832-A1 AZIRIDINE ALDEHYDES, AZIRIDINE-CONJUGATED AMINO DERIVATIVES, AZIRIDINE-CONJUGATED BIOMOLECULES AND PROCESSES FOR THEIR PREPARATION ZEALAND PHARMA A/S (DK) 2010-12-16 US disclosed
WO-2008046232-A1 AZIRIDINE ALDEHYDES, AZIRIDINE-CONJUGATED AMINO DERIVATIVES, AZIRIDINE-CONJUGATED BIOMOLECULES AND PROCESSES FOR THEIR PREPARATION YUDIN ANDREI K (CA) 2008-04-24 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-20100317832-A1 AZIRIDINE ALDEHYDES, AZIRIDINE-CONJUGATED AMINO DERIVATIVES, AZIRIDINE-CONJUGATED BIOMOLECULES AND PROCESSES FOR THEIR PREPARATION QDPR, VIP, AAAS F2 728/4885KDR 1293/4885CA1 1274/4885

“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.