SCHEMBL3042471

SCHEMBL3042471

CC(C)(C)c1cc2c(s1)CCNCC2

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PNMT P11086 5/20 0.44
ADCY6 O43306 1/20 0.36
ADCY3 O60266 1/20 0.36
ADCY9 O60503 1/20 0.36
ADCY5 O95622 1/20 0.36
ADCY8 P40145 1/20 0.36
ADCY7 P51828 1/20 0.36
ADCY2 Q08462 1/20 0.36
ADCY1 Q08828 1/20 0.36
ADCY4 Q8NFM4 1/20 0.36
HTR2C P28335 4/20 0.34
DRD2 P14416 1/20 0.33
HTR2B P41595 3/20 0.33
HTR2A P28223 2/20 0.33
ITGB3 P05106 1/20 0.32
ITGA2B P08514 1/20 0.32
MLNR O43193 1/20 0.32
HPGD P15428 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
SCHEMBL13424003 0.87 PNMT (0.61) PNMTITGB3ITGA2B
SCHEMBL19240608 0.87 PNMT (0.43) PNMT
SCHEMBL1181444 0.83 PNMT (0.40) PNMTADCY6ADCY3ADCY9ADCY5
SCHEMBL2998332 0.81 PNMT (0.41) PNMTADCY6ADCY3ADCY9ADCY5
SCHEMBL11977467 0.79 HPGD (0.46) HPGD
SCHEMBL6856723 0.79 DAO (0.44) HPGD
SCHEMBL2994813 0.77 PNMT (0.38) PNMTHPGD
SCHEMBL11987742 0.77 ALDH1A1 (0.49) HPGD
SCHEMBL11987732 0.77 ALDH1A1 (0.49) HPGD
SCHEMBL13560077 0.75 PNMT (0.75) PNMTADCY6ADCY3ADCY9ADCY5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140206672-A1 THIOPHENYL AND PYRROLYL AZEPINES AS SEROTONIN 5-HT2C RECEPTOR LIGANDS AND USES THEREOF ABT HOLDING COMPANY (US) 2014-07-24 US disclosed
EP-1778243-B1 SUBSTITUTED AZEPINE DERIVATIVES AS SEROTONIN RECEPTOR MODULATORS ATHERSYS INC (US) 2012-10-31 EP disclosed
EP-1778243-B1 SUBSTITUTED AZEPINE DERIVATIVES AS SEROTONIN RECEPTOR MODULATORS ATHERSYS INC (US) 2012-10-31 EP disclosed
US-20110112072-A1 THIOPHENYL AND PYRROLYL AZEPINES AS SEROTONIN 5-HT2C RECEPTOR LIGANDS AND USES THEREOF TUMEY L NATHAN 2011-05-12 US disclosed
US-20100190772-A1 Substituted Azepine Derivatives As Serotonin Receptor Modulators BENNANI YOUSSEF L 2010-07-29 US disclosed
US-20100190772-A1 Substituted Azepine Derivatives As Serotonin Receptor Modulators BENNANI YOUSSEF L 2010-07-29 US disclosed
US-7718647-B2 Substituted azepine derivatives as serotonin receptor modulators ATHERSYS, INC. (US) 2010-05-18 US disclosed
US-7718647-B2 Substituted azepine derivatives as serotonin receptor modulators ATHERSYS, INC. (US) 2010-05-18 US disclosed
US-7718647-B2 Substituted azepine derivatives as serotonin receptor modulators ATHERSYS, INC. (US) 2010-05-18 US disclosed
EP-1778243-A2 SUBSTITUTED AZEPINE DERIVATIVES AS SEROTONIN RECEPTOR MODULATORS Athersys, Inc. (US) 2007-05-02 EP disclosed
WO-2006004931-A2 SUBSTITUTED AZEPINE DERIVATIVES AS SEROTONIN RECEPTOR MODULATORS ATHERSYS, INC. (US) 2006-01-12 WO disclosed
US-20060003990-A1 Substituted azepine derivatives as serotonin receptor modulators ATHERSYS, INC. 2006-01-05 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 (4 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-20060003990-A1 Substituted azepine derivatives as serotonin receptor modulators HTR5A, HTR4, HTR7 PNMT 89/4885ADCY6 1082/4885ADCY3 589/4885
US-20110112072-A1 THIOPHENYL AND PYRROLYL AZEPINES AS SEROTONIN 5-HT2C RECEPTOR LIGANDS AND USES THEREOF HTR2C, HTR5A, HTR2A PNMT 50/4885ADCY6 1098/4885ADCY3 461/4885
US-20100190772-A1 Substituted Azepine Derivatives As Serotonin Receptor Modulators HTR5A, HTR4, HTR2C PNMT 70/4885ADCY6 1423/4885ADCY3 761/4885
US-20140206672-A1 THIOPHENYL AND PYRROLYL AZEPINES AS SEROTONIN 5-HT2C RECEPTOR LIGANDS AND USES THEREOF HTR2C, HTR5A, HTR2A PNMT 50/4885ADCY6 1098/4885ADCY3 461/4885

“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.