SCHEMBL22307359

SCHEMBL22307359

CC(C)CC(=O)COc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.57

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.55
PLA2G4B P0C869 1/20 0.54
PTGS2 P35354 1/20 0.53
MAPT P10636 3/20 0.52
POLB P06746 2/20 0.52
KMT2A Q03164 4/20 0.52
CYP1A2 P05177 1/20 0.52
CYP3A4 P08684 1/20 0.52
GAA P10253 1/20 0.51
MEN1 O00255 1/20 0.50
LMNA P02545 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49

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
SCHEMBL11431170 0.85 PLA2G4B (0.68) ALDH1A1PLA2G4BPTGS2MAPTPOLB
SCHEMBL22307858 0.81 ALDH1A1 (0.58) ALDH1A1PTGS2MAPTPOLBKMT2A
SCHEMBL29158559 0.80 ALDH1A1 (0.60) ALDH1A1PLA2G4BPTGS2MAPTPOLB
SCHEMBL6602827 0.79 ALDH1A1 (0.62) ALDH1A1PTGS2MAPTPOLBKMT2A
SCHEMBL8770176 0.79 KMT2A (0.62) ALDH1A1PTGS2MAPTPOLBKMT2A
SCHEMBL19938038 0.79 ALDH1A1 (0.62) ALDH1A1PLA2G4BPTGS2MAPTPOLB
SCHEMBL14453837 0.78 BCL9 (0.65) ALDH1A1PTGS2MAPTKMT2AGAA
SCHEMBL8021419 0.77 ALOX15 (0.57) PLA2G4BMAPTPOLBKMT2AMEN1
SCHEMBL3045885 0.77 MAPT (0.68) ALDH1A1PTGS2MAPTPOLBKMT2A
SCHEMBL10643488 0.77 ALDH1A1 (0.64) ALDH1A1PTGS2MAPTPOLBKMT2A

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-11358940-B2 K-Ras modulators THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2022-06-14 US disclosed
US-20200247762-A1 K-RAS MODULATORS THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2020-08-06 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-20200247762-A1 K-RAS MODULATORS KRAS, HRAS, NRAS ALDH1A1 3564/4885PLA2G4B 832/4885PTGS2 2325/4885
US-11358940-B2 K-Ras modulators KRAS, HRAS, NRAS ALDH1A1 3111/4885PLA2G4B 850/4885PTGS2 1794/4885

“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.