SCHEMBL406068

SCHEMBL406068

Cc1ccc2[nH]c(=O)c3nn(C)cc3c2c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 9/20 0.51
ADORA1 P30542 3/20 0.51
CHEK1 O14757 1/20 0.49
ALDH1A1 P00352 3/20 0.44
TSHR P16473 1/20 0.43
HSD17B10 Q99714 1/20 0.43
MAPT P10636 1/20 0.43
HTT P42858 1/20 0.43
KDM4E B2RXH2 3/20 0.43
MEN1 O00255 2/20 0.42
NPC1 O15118 2/20 0.42
KMT2A Q03164 2/20 0.42
ACHE P22303 1/20 0.42
POLB P06746 1/20 0.42
PIM1 P11309 1/20 0.40
RECQL P46063 1/20 0.40
LMNA P02545 1/20 0.40
HPGD P15428 1/20 0.40
MAPK1 P28482 1/20 0.40
RAB9A P51151 1/20 0.40

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
SCHEMBL405242 0.84 ADORA3 (0.64) ADORA3ADORA1CHEK1LMNAHPGD
SCHEMBL463458 0.81 ADORA3 (0.53) ADORA3ADORA1MAPTKDM4EMEN1
SCHEMBL29314496 0.80 ADORA3 (0.62) ADORA3ADORA1ALDH1A1HSD17B10KDM4E
SCHEMBL31552859 0.75 PTGES (0.45) ADORA3ADORA1
SCHEMBL30611243 0.75 PARP1 (0.54) ADORA3CHEK1LMNASMN1; SMN2
SCHEMBL29110315 0.75 PARP1 (0.54) ADORA3CHEK1LMNASMN1; SMN2
SCHEMBL404971 0.73 ADORA3 (0.55) ADORA3ADORA1ALDH1A1MAPTKDM4E
SCHEMBL30577460 0.72 ADORA3 (0.53) ADORA3ALDH1A1HTTKDM4EHPGD
SCHEMBL31552853 0.72 KIF11 (0.44) ADORA3ADORA1KMT2A
SCHEMBL31552844 0.72 ADORA3 (0.44) ADORA3ADORA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 US disclosed
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-10-20 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-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 ADORA3 277/4885ADORA1 273/4885CHEK1 2106/4885
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 ADORA3 277/4885ADORA1 273/4885CHEK1 2106/4885

“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.