SCHEMBL4247408

SCHEMBL4247408

c1[nH]nnc1CCN1CCCCC1

nearest known ligand 0.45

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 2/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2D6 P10635 1/20 0.43
HRH3 Q9Y5N1 11/20 0.42
SIGMAR1 Q99720 1/20 0.42
L3MBTL1 Q9Y468 3/20 0.41
TDP1 Q9NUW8 1/20 0.41
SLC6A3 Q01959 1/20 0.39
MBTD1 Q05BQ5 1/20 0.38
L3MBTL3 Q96JM7 1/20 0.38
HRH4 Q9H3N8 4/20 0.37
HTR2A P28223 1/20 0.37

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
SCHEMBL2643825 0.98 HRH3 (0.42) CYP1A2CYP3A4CYP2D6HRH3SIGMAR1
SCHEMBL2643623 0.88 HRH3 (0.41) HRH3SIGMAR1L3MBTL1HRH4
SCHEMBL2644874 0.84 SIGMAR1 (0.41) CYP3A4CYP2D6HRH3SIGMAR1L3MBTL1
SCHEMBL1906096 0.83 SIGMAR1 (0.41) CYP1A2HRH3SIGMAR1HTR2A
SCHEMBL1968524 0.81 HRH3 (0.42) CYP2D6HRH3L3MBTL1HRH4
SCHEMBL935277 0.79 HRH3 (0.39) HRH3L3MBTL1HRH4
SCHEMBL4678193 0.75 NOS3 (0.33) SIGMAR1
SCHEMBL34468097 0.75 NOS3 (0.48) HRH3SIGMAR1HRH4
SCHEMBL2644533 0.75 SIGMAR1 (0.49) HRH3SIGMAR1L3MBTL1
SCHEMBL2644215 0.73 SIGMAR1 (0.47) CYP1A2HRH3SIGMAR1HTR2A

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-20090238760-A1 ANTISPERMATOGENIC, SPERMICIDAL AND/OR ANTIFUNGAL COMPOSITION AND METHODS OF USING THE SAME RESEARCH TRIANGLE INSTITUTE (US) 2009-09-24 US claimed
EP-2007374-A2 ANTISPERMATOGENIC, SPERMICIDAL AND/OR ANTIFUNGAL COMPOSITION AND METHODS OF USING THE SAME RESEARCH TRIANGLE INSTITUTE (US) 2008-12-31 EP claimed
WO-2007124353-A2 ANTISPERMATOGENIC, SPERMICIDAL AND/OR ANTIFUNGAL COMPOSITION AND METHODS OF USING THE SAME RESEARCH TRIANGLE INSTITUTE (US) 2007-11-01 WO claimed
US-20090238760-A1 ANTISPERMATOGENIC, SPERMICIDAL AND/OR ANTIFUNGAL COMPOSITION AND METHODS OF USING THE SAME RESEARCH TRIANGLE INSTITUTE (US) 2009-09-24 US disclosed
EP-2007374-A2 ANTISPERMATOGENIC, SPERMICIDAL AND/OR ANTIFUNGAL COMPOSITION AND METHODS OF USING THE SAME RESEARCH TRIANGLE INSTITUTE (US) 2008-12-31 EP disclosed
WO-2007124353-A2 ANTISPERMATOGENIC, SPERMICIDAL AND/OR ANTIFUNGAL COMPOSITION AND METHODS OF USING THE SAME RESEARCH TRIANGLE INSTITUTE (US) 2007-11-01 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-20090238760-A1 ANTISPERMATOGENIC, SPERMICIDAL AND/OR ANTIFUNGAL COMPOSITION AND METHODS OF USING THE SAME NASP, CATSPER1, ACR CYP1A2 327/4885CYP3A4 681/4885CYP2D6 289/4885

“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.