SCHEMBL4866443

SCHEMBL4866443

O=C(Oc1ccc(SC2CCNCC2)cc1)C(F)(F)F

nearest known ligand 0.38

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
EPHX1 P07099 1/20 0.37
EPHX2 P34913 1/20 0.33
HTR2C P28335 1/20 0.33
HTR2A P28223 2/20 0.32
ELANE P08246 2/20 0.32
KMT2A Q03164 2/20 0.32
MEN1 O00255 1/20 0.32
CYP1A2 P05177 1/20 0.32
ATM Q13315 1/20 0.32
MAOA P21397 1/20 0.32
MAOB P27338 1/20 0.32
HTT P42858 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
SSTR1 P30872 1/20 0.31
SSTR4 P31391 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
SCHEMBL6875850 0.92 HTR2C (0.36) EPHX1HTR2CHTR2ASSTR1SSTR4
Trifluoroacetic Acid SCHEMBL4866435 0.80 KDM1A (0.40) KMT2AMEN1CYP1A2ATMMAOA
SCHEMBL5536589 0.78 EPHX1 (0.47) EPHX1EPHX2HTR2CHTR2AKMT2A
SCHEMBL14082415 0.73 MAOA (0.42) KMT2AMEN1CYP1A2MAOAMAOB
SCHEMBL24529835 0.72 HTR2C (0.56) HTR2CKMT2AMEN1CYP1A2MAOA
SCHEMBL8428605 0.72 TDP1 (0.50) HTR2CKMT2AMEN1MAOAMAOB
Trifluoroacetic Acid SCHEMBL6875842 0.72 KDM1A (0.41) ATM
Trifluoroacetic Acid SCHEMBL6879701 0.72 KDM1A (0.41) ATM
SCHEMBL16874846 0.70 FPR1 (0.37) HTR2CHTR2A
SCHEMBL2547361 0.70 DDB1 (0.45) KMT2AMEN1CYP1A2MAOAMAOB

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7408067-B2 Aza-cyclic compounds as modulators of acetylcholine receptors MERCK + CO., INC. (US) 2008-08-05 US disclosed
US-20050070520-A1 Aza-cyclic compounds as modulators of acetylcholine receptors MERCK SHARP & DOHME CORP. 2005-03-31 US disclosed
EP-1467986-A1 AZA-CYCLIC COMPOUNDS AS MODULATORS OF ACETYLCHOLINE RECEPTORS ELI LILLY AND COMPANY (US) 2004-10-20 EP disclosed
WO-2003062224-A1 AZA-CYCLIC COMPOUNDS AS 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 (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-20050070520-A1 Aza-cyclic compounds as modulators of acetylcholine receptors CHRNG, CHRNA4, CHRNB4 EPHX1 2832/4885EPHX2 3188/4885HTR2C 439/4885

“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.