SCHEMBL7596955

SCHEMBL7596955

CCCC(=O)N(C)c1cc(C(=O)O)ccc1CC[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 10/20 0.44
ALDH1A1 P00352 3/20 0.38
TSHR P16473 2/20 0.35
CASP6 P55212 1/20 0.35
AGTR1 P30556 1/20 0.34
AGTR2 P50052 1/20 0.34
LMNA P02545 1/20 0.33
POLB P06746 1/20 0.33
CYP1A2 P05177 1/20 0.33
CYP3A4 P08684 1/20 0.33
CYP2C19 P33261 1/20 0.33

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
SCHEMBL7593609 0.85 HCAR3 (0.40) HCAR3ALDH1A1
SCHEMBL7593000 0.84 HCAR3 (0.42) HCAR3ALDH1A1AGTR1AGTR2
SCHEMBL7593565 0.83 LTB4R2 (0.43) HCAR3ALDH1A1LMNAPOLBCYP1A2
SCHEMBL7595231 0.81 ALDH1A1 (0.37) HCAR3ALDH1A1AGTR1AGTR2LMNA
SCHEMBL7592924 0.81 LTB4R2 (0.48) HCAR3ALDH1A1
SCHEMBL7590647 0.81 MAPT (0.40) HCAR3ALDH1A1LMNAPOLB
SCHEMBL7591623 0.81 LTB4R2 (0.40) HCAR3ALDH1A1LMNAPOLBCYP1A2
SCHEMBL7590089 0.78 TAS2R14 (0.42) HCAR3ALDH1A1LMNAPOLBCYP1A2
SCHEMBL7595995 0.78 TAS2R14 (0.41) HCAR3ALDH1A1LMNA
SCHEMBL7596215 0.75 ALDH1A1 (0.51) HCAR3ALDH1A1LMNAPOLB

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-20020082280-A1 Method of inhibiting neoplastic cells with benzimidazole derivatives OSI PHARMACEUTICALS, INC. 2002-06-27 US disclosed
US-6348032-B1 POTENT COMPOUNDS THAT INDUCE APOPTOSIS IN NEOPLASTIC CELLS (BUT NOT SUBSTANTIALLY IN NORMAL CELLS), WITHOUT SUBSTANTIALLY INHIBITING PGE-2. CELL PATHWAYS, INC. 2002-02-19 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 (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-20020082280-A1 Method of inhibiting neoplastic cells with benzimidazole derivatives MKI67, CCNI, TMBIM6 HCAR3 3869/4885ALDH1A1 487/4885TSHR 4275/4885

“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.