SCHEMBL2055836

SCHEMBL2055836

COc1ccccc1-c1cc(NC(=O)C(C)CCCN2CCCN(C(C)=O)CC2)[nH]n1

nearest known ligand 0.57

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CHRNA3 P32297 1/20 0.49
CHRNA7 P36544 1/20 0.46
KCNH2 Q12809 1/20 0.46
SMYD2 Q9NRG4 1/20 0.44
HTR7 P34969 4/20 0.41
ACP1 P24666 1/20 0.40
HTR3A P46098 1/20 0.40
SLC29A1 Q99808 1/20 0.39
HTR1A P08908 2/20 0.39
HTR1D P28221 2/20 0.39
HTR1B P28222 2/20 0.39
HTR2A P28223 2/20 0.39
HTR2C P28335 2/20 0.39
HTR5A P47898 2/20 0.39
HTR6 P50406 2/20 0.39

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
SCHEMBL2055631 0.88 CHRNA3 (0.61) CHRNA3CHRNA7KCNH2SMYD2HTR7
SCHEMBL2055807 0.85 KCNH2 (0.57) CHRNA3CHRNA7KCNH2
SCHEMBL1855665 0.82 CHRNA7 (0.46) CHRNA7KCNH2
SCHEMBL2055651 0.80 CHRNA3 (0.66) CHRNA3KCNH2SMYD2HTR7ACP1
SCHEMBL13485279 0.80 CHRNA3 (0.68) CHRNA3KCNH2SMYD2HTR7ACP1
SCHEMBL2055719 0.79 CHRNA3 (0.42) CHRNA3SMYD2ACP1
SCHEMBL2055727 0.79 CHRNA3 (0.42) CHRNA3SMYD2HTR2A
SCHEMBL2055634 0.79 CHRNA3 (0.72) CHRNA3KCNH2SMYD2HTR7ACP1
SCHEMBL2055630 0.79 CHRNA3 (0.72) CHRNA3KCNH2SMYD2HTR7ACP1
SCHEMBL2055620 0.78 CHRNA7 (0.53) CHRNA3CHRNA7KCNH2SMYD2HTR7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8163729-B2 Modulators of α7 nicotinic acetylcholine receptors and therapeutic uses thereof WYETH (US) 2012-04-24 US disclosed
US-8163729-B2 Modulators of α7 nicotinic acetylcholine receptors and therapeutic uses thereof WYETH (US) 2012-04-24 US disclosed
US-20100130474-A1 ALPHA7 NICOTINIC ACETYLCHOLINE RECEPTOR INHIBITORS WYETH (US) 2010-05-27 US disclosed
US-20100130474-A1 ALPHA7 NICOTINIC ACETYLCHOLINE RECEPTOR INHIBITORS WYETH (US) 2010-05-27 US disclosed
US-20100029606-A1 MODULATORS OF ALPHA7 NICOTINIC ACETYLCHOLINE RECEPTORS AND THERAPEUTIC USES THEREOF WYETH (US) 2010-02-04 US disclosed
US-20100029606-A1 MODULATORS OF ALPHA7 NICOTINIC ACETYLCHOLINE RECEPTORS AND THERAPEUTIC USES THEREOF WYETH (US) 2010-02-04 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-20100029606-A1 MODULATORS OF ALPHA7 NICOTINIC ACETYLCHOLINE RECEPTORS AND THERAPEUTIC USES THEREOF CHRNA7, CHRNA2, CHRNA6 CHRNA3 5/4885CHRNA7 1/4885KCNH2 1263/4885
US-20100130474-A1 ALPHA7 NICOTINIC ACETYLCHOLINE RECEPTOR INHIBITORS CHRNA7, CHRNA6, CHRNA2 CHRNA3 5/4885CHRNA7 1/4885KCNH2 909/4885

“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.