SCHEMBL13869100

SCHEMBL13869100

CC1CCN(Cc2ccc(-c3nccnc3-c3ccccc3)cc2)CC1

nearest known ligand 0.65

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 4/20 0.65
ACHE P22303 3/20 0.65
ALDH1A1 P00352 1/20 0.51
TSHR P16473 1/20 0.51
DRD2 P14416 4/20 0.50
DRD4 P21917 4/20 0.50
DRD3 P35462 4/20 0.50
HDAC1 Q13547 1/20 0.49
NPC1 O15118 1/20 0.48
RAB9A P51151 1/20 0.48
KCNH2 Q12809 1/20 0.48
HTR7 P34969 1/20 0.47
LTA4H P09960 1/20 0.46

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
SCHEMBL13478821 0.89 ACHE (0.57) HRH3ACHEALDH1A1TSHRHTR7
SCHEMBL24093051 0.87 HRH3 (0.86) HRH3ACHEHDAC1KCNH2HTR7
SCHEMBL13869099 0.82 CYP2D6 (0.65) HRH3ALDH1A1TSHR
SCHEMBL12370918 0.82 HRH3 (0.56) HRH3ACHEALDH1A1TSHRDRD2
SCHEMBL12370919 0.81 HRH3 (0.55) HRH3ACHEDRD2DRD4DRD3
SCHEMBL156315 0.80 ACHE (1.00) HRH3ACHEALDH1A1DRD2DRD4
Ammonia Solution, Strong SCHEMBL2945383 0.78 ACHE (0.96) HRH3ACHEALDH1A1DRD2DRD4
SCHEMBL28700857 0.78 HRH3 (0.53) HRH3ACHEHDAC1LTA4H
SCHEMBL30108266 0.78 HRH3 (0.53) HRH3ACHEHDAC1LTA4H
SCHEMBL12759376 0.78 AKT1 (0.53) HRH3ACHEKCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9994913-B2 Methods and compositions for detecting and treating drug resistant AKT mutant GENENTECH, INC. (US) 2018-06-12 US disclosed
US-20170065588-A1 BIOMARKERS FOR PREDICTING SENSITIVITY TO CANCER TREATMENTS GENENTECH INC (US) 2017-03-09 US disclosed
US-20160153049-A1 METHODS AND COMPOSITIONS FOR DETECTING AND TREATING DRUG RESISTANT AKT MUTANT GENENTECH, INC. (US) 2016-06-02 US disclosed
US-20140031259-A1 BIOMARKERS FOR PREDICTING SENSITIVITY TO CANCER TREATMENTS GENENTECH, INC. (US) 2014-01-30 US disclosed
US-20130059859-A1 PREDICTIVE BIOMARKERS FOR PI3K/AKT KINASE PATHWAY INHIBITOR EFFICACY GENENTECH, INC. (US) 2013-03-07 US disclosed
US-7524850-B2 1-{1-[4-(6-hydroxy-5-isobutyl-3-phenylpyrazin-2-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one; serine/threonine protein kinase; antiproliferative MERCK & CO., INC. (US) 2009-04-28 US disclosed
US-20070142388-A1 Inhibitors of Akt activity MERCK SHARP & DOHME CORP. 2007-06-21 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-20160153049-A1 METHODS AND COMPOSITIONS FOR DETECTING AND TREATING DRUG RESISTANT AKT MUTANT PIK3CA, PIK3C2B, PIK3CG HRH3 4347/4885ACHE 4663/4885ALDH1A1 3819/4885
US-20130059859-A1 PREDICTIVE BIOMARKERS FOR PI3K/AKT KINASE PATHWAY INHIBITOR EFFICACY PIK3R2, PIK3R1, AKT2 HRH3 4561/4885ACHE 4885/4885ALDH1A1 4580/4885
US-20070142388-A1 Inhibitors of Akt activity AKT2, AKT1, AKT3 HRH3 4096/4885ACHE 2612/4885ALDH1A1 3425/4885
US-20170065588-A1 BIOMARKERS FOR PREDICTING SENSITIVITY TO CANCER TREATMENTS TP53, TSG101, CD44 HRH3 4391/4885ACHE 4877/4885ALDH1A1 211/4885

“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.