SCHEMBL2408003

SCHEMBL2408003

COc1cccc(-c2ccnc(C)n2)c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DYRK1A Q13627 3/20 0.56
CLK4 Q9HAZ1 3/20 0.56
DYRK1B Q9Y463 1/20 0.54
MAPT P10636 2/20 0.54
CYP1A1 P04798 1/20 0.53
CYP1A2 P05177 1/20 0.53
CYP2E1 P05181 1/20 0.53
CYP3A4 P08684 1/20 0.53
CYP2C8 P10632 1/20 0.53
CYP2D6 P10635 1/20 0.53
CYP2A6 P11509 1/20 0.53
CYP2C9 P11712 1/20 0.53
CYP4B1 P13584 1/20 0.53
CYP2B6 P20813 1/20 0.53
CYP3A5 P20815 1/20 0.53
CYP2A7 P20853 1/20 0.53
CYP3A7 P24462 1/20 0.53
CYP2F1 P24903 1/20 0.53
CYP2C18 P33260 1/20 0.53
CYP2C19 P33261 1/20 0.53

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
SCHEMBL28029638 0.85 CLK4 (0.72) DYRK1ACLK4DYRK1BMAPTCYP1A1
SCHEMBL15650217 0.83 ADORA2A (0.57) DYRK1ACLK4DYRK1BCYP1A1CYP1A2
SCHEMBL27268065 0.83 DYRK1A (0.54) DYRK1ACLK4DYRK1BCYP1A1CYP1A2
SCHEMBL14638214 0.83 DYRK1A (0.60) DYRK1ACLK4DYRK1BCYP1A1CYP1A2
SCHEMBL29470234 0.81 DYRK1A (0.58) DYRK1ACLK4MAPTCYP1A1CYP1A2
SCHEMBL3630297 0.81 DYRK1A (0.58) DYRK1ACLK4MAPTCYP1A1CYP1A2
SCHEMBL12775202 0.80 DYRK1A (0.51) DYRK1ACLK4DYRK1BCYP1A1CYP1A2
SCHEMBL12775540 0.80 DYRK1A (0.51) DYRK1ACLK4DYRK1BCYP1A1CYP1A2
SCHEMBL17561032 0.80 DYRK1A (0.51) DYRK1ACLK4DYRK1BCYP1A1CYP1A2
SCHEMBL12844510 0.80 DYRK1A (0.54) DYRK1ACLK4DYRK1BMAPTCYP1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110212968-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES ACTELION PHARMACEUTICALS LTD. (CH) 2011-09-01 US disclosed
US-7902373-B2 asthma; for treating prostaglandin D2 mediated diseases; e.g. 6-(3-fluorophenyl)-N-[1-(1-methyl-1H-tetrazol-5-yl)piperidin-4-yl]nicotinamide PFIZER INC (US) 2011-03-08 US disclosed
WO-2008075172-A2 NICOTINAMIDE DERIVATIVES AS INHIBITORS OF H-PGDS AND THEIR USE FOR TREATING PROSTAGLANDIN D2 MEDIATED DISEASES PFIZER PRODUCTS INC. (US) 2008-06-26 WO disclosed
US-20080146569-A1 Nicotinamide Derivatives PFIZER INC. 2008-06-19 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-20080146569-A1 Nicotinamide Derivatives NNT, NAMPT, NADK DYRK1A 4529/4885CLK4 3880/4885DYRK1B 4434/4885
US-20110212968-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES HCRTR2, HCRTR1, HRH3 DYRK1A 1361/4885CLK4 3637/4885DYRK1B 1636/4885

“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.