SCHEMBL5635950

SCHEMBL5635950

Cc1c([N+](=O)[O-])ccc(S[C@@H]2C[C@H]3CC[C@@H](C2)N3C)c1Cl

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.36
HTR2C P28335 1/20 0.36
HTR2B P41595 1/20 0.36
POLB P06746 1/20 0.35
HPGD P15428 1/20 0.35
TDP1 Q9NUW8 2/20 0.34
NOS3 P29474 1/20 0.33
NOS1 P29475 1/20 0.33
NOS2 P35228 1/20 0.33
TSHR P16473 2/20 0.33
CYP3A4 P08684 1/20 0.33
SLC6A2 P23975 2/20 0.32
SLC6A4 P31645 2/20 0.32
SLC6A3 Q01959 1/20 0.32
KMT2A Q03164 2/20 0.32
MEN1 O00255 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
LMNA P02545 2/20 0.32
AKR1B1 P15121 1/20 0.32
MAPT P10636 1/20 0.32

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
SCHEMBL5635954 1.00 HTR2A (0.36) HTR2AHTR2CHTR2BPOLBHPGD
SCHEMBL5636994 0.86 POLB (0.37) HTR2AHTR2CHTR2BPOLBHPGD
SCHEMBL5635326 0.84 HPGD (0.35) HTR2AHTR2CHTR2BPOLBHPGD
SCHEMBL5636810 0.81 HPGD (0.47) POLBHPGDTSHRKMT2AMEN1
SCHEMBL5635312 0.79 SLC6A2 (0.34) TSHRCYP3A4SLC6A2SLC6A4SLC6A3
SCHEMBL5634829 0.71 HPGD (0.35) HTR2AHTR2CHTR2BHPGDTDP1
SCHEMBL5634825 0.71 HTR2A (0.33) HTR2AHTR2CHTR2BHPGDNOS3
SCHEMBL4869957 0.70 HTR2A (0.44) HTR2AHTR2CHTR2BHPGDNOS3
Hydrochloric Acid SCHEMBL5634885 0.69 LMNA (0.35) CYP3A4SLC6A2SLC6A4SLC6A3KMT2A
SCHEMBL5635927 0.69 ALDH1A1 (0.41) POLBTSHRSLC6A2SLC6A4SLC6A3

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 5 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
EP-1472248-A1 MODULATORS OF ACETYLCHOLINE RECEPTORS ELI LILLY AND COMPANY (US) 2004-11-03 EP disclosed
WO-2003062235-A1 MODULATORS OF ACETYLCHOLINE RECEPTORS ELI LILLY AND COMPANY (US) 2003-07-31 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 (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 HTR2A 311/4885HTR2C 310/4885HTR2B 335/4885
US-20070054912-A1 Modulators of acetylcholine receptors CHRM3, CHRNG, CHRM5 HTR2A 326/4885HTR2C 322/4885HTR2B 324/4885

“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.