Sugi Predict

Sugi Predict / Compounds / SCHEMBL11996643

SCHEMBL11996643

SCHEMBL11996643

Cc1ccc(-c2ncccn2)c(F)c1F

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NOS3 P29474 1/20 0.34
▸ NOS1 P29475 1/20 0.34
▸ NOS2 P35228 1/20 0.34
▸ CYP1A2 P05177 2/20 0.33
▸ CYP3A4 P08684 2/20 0.33
▸ CYP2C19 P33261 2/20 0.33
▸ LMNA P02545 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ CYP2D6 P10635 1/20 0.33
▸ BRD4 O60885 1/20 0.33
▸ CCR1 P32246 2/20 0.32
▸ CCR8 P51685 2/20 0.32
▸ PSMD14 O00487 1/20 0.32
▸ COPS5 Q92905 1/20 0.32
▸ KDM4E B2RXH2 1/20 0.32
▸ NPC1 O15118 1/20 0.32
▸ RAB9A P51151 1/20 0.32
▸ SLC6A2 P23975 1/20 0.32
▸ HTT P42858 1/20 0.32
▸ HCRTR1 O43613 2/20 0.32

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
SCHEMBL16806038 0.86 HCRTR1 (0.34) NOS3NOS1NOS2CYP1A2CYP3A4
SCHEMBL4402368 0.82 CCR1 (0.33) NOS3NOS2CCR1CCR8CCR5
SCHEMBL12738792 0.78 CHKA (0.34) MKNK1MKNK2KDM5AKDM5B
SCHEMBL3665571 0.78 CTSL (0.39) CYP3A4LMNACYP2D6BRD4CCR1
SCHEMBL15057801 0.77 HCRTR1 (0.41) LMNAALDH1A1KDM4ENPC1RAB9A
SCHEMBL18069659 0.77 POLB (0.38) NOS3NOS1NOS2CYP1A2LMNA
SCHEMBL12023277 0.77 POLB (0.38) NOS3NOS1NOS2CYP1A2LMNA
SCHEMBL1200067 0.75 CYP2A6 (0.33) ALDH1A1BRD4NPY5R
SCHEMBL11994401 0.75 ALOX5AP (0.43) BRD4HTT
SCHEMBL13310780 0.74 NPSR1 (0.36) CYP3A4CYP2C19LMNAALDH1A1KDM4E

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
EP-2483263-B1 HETEROCYCLIC COMPOUNDS THAT ARE ERK INHIBITORS MERCK SHARP & DOHME (US) 2018-07-18 — — EP disclosed
US-8658651-B2 Compounds that are ERK inhibitors MERCK SHARP & DOHME CORP. (US) 2014-02-25 — — US disclosed
US-8546404-B2 Compounds that are ERK inhibitors MERCK SHARP & DOHME (US) 2013-10-01 — — US disclosed
US-20120214823-A1 NOVEL COMPOUNDS THAT ARE ERK INHIBITORS MERCK SHARP & DOHME LLC 2012-08-23 — — US disclosed
US-20110038876-A1 HETEROCYCLIC COMPOUNDS AND USE THEREOF AS ERK INHIBITORS SCHERING CORPORATION 2011-02-17 — — US disclosed
US-20090118284-A1 Novel compounds that are ERK inhibitors MERCK SHARP & DOHME LLC 2009-05-07 — — 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 (3 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-20110038876-A1 HETEROCYCLIC COMPOUNDS AND USE THEREOF AS ERK INHIBITORS MAPK1, MAPK4, MAPK10 NOS3 1916/4885NOS1 1477/4885NOS2 2412/4885
US-20090118284-A1 Novel compounds that are ERK inhibitors MAPK1, MAPK4, MAPK10 NOS3 2679/4885NOS1 1676/4885NOS2 2843/4885
US-20120214823-A1 NOVEL COMPOUNDS THAT ARE ERK INHIBITORS MAPK1, MAPK4, MAPK10 NOS3 2524/4885NOS1 1090/4885NOS2 2776/4885

“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.