SCHEMBL5634829

SCHEMBL5634829

CNc1c([N+](=O)[O-])ccc(SC2CC3C=CC(C2)N3C)c1Cl

nearest known ligand 0.35

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HPGD P15428 2/20 0.35
HTR2A P28223 1/20 0.33
HTR2C P28335 1/20 0.33
HTR2B P41595 1/20 0.33
MAPT P10636 3/20 0.32
KMT2A Q03164 1/20 0.30
ALDH1A1 P00352 1/20 0.30
CYP1A2 P05177 1/20 0.30
CYP2C9 P11712 1/20 0.30
CYP2C19 P33261 1/20 0.30
TDP1 Q9NUW8 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
SCHEMBL5635326 0.87 HPGD (0.35) HPGDHTR2AHTR2CHTR2BMAPT
SCHEMBL4865356 0.81 HTR2A (0.42) HPGDHTR2AHTR2CHTR2BMAPT
SCHEMBL5634825 0.81 HTR2A (0.33) HPGDHTR2AHTR2CHTR2B
SCHEMBL5635808 0.74 TDP1 (0.30) TDP1
SCHEMBL5635954 0.71 HTR2A (0.36) HPGDHTR2AHTR2CHTR2BMAPT
SCHEMBL5635950 0.71 HTR2A (0.36) HPGDHTR2AHTR2CHTR2BMAPT
SCHEMBL5636994 0.71 POLB (0.37) HPGDHTR2AHTR2CHTR2BKMT2A
SCHEMBL4874577 0.69 HPGD (0.41) HPGDMAPTKMT2AALDH1A1
SCHEMBL5636810 0.68 HPGD (0.47) HPGDMAPTKMT2AALDH1A1CYP1A2
SCHEMBL11182919 0.68 PDE7A (0.56) HPGDMAPTKMT2AALDH1A1TDP1

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-20070054912-A1 Modulators of acetylcholine receptors ASTLES PETER C 2007-03-08 US disclosed
US-7148236-B2 Modulators of acetylcholine receptors MERCK & CO., INC. (US) 2006-12-12 US disclosed
US-20050182088-A1 Modulators of acetylcholine receptors MERCK SHARP & DOHME CORP. 2005-08-18 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-20050182088-A1 Modulators of acetylcholine receptors CHRM3, CHRNG, CHRM5 HPGD 910/4885HTR2A 311/4885HTR2C 310/4885
US-20070054912-A1 Modulators of acetylcholine receptors CHRM3, CHRNG, CHRM5 HPGD 1160/4885HTR2A 326/4885HTR2C 322/4885

“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.