SCHEMBL2168771

SCHEMBL2168771

c1cnc(C2CCN2)nc1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 5/20 0.47
CHRNA4 P43681 5/20 0.47
CHRNA7 P36544 4/20 0.34
CHRNA3 P32297 2/20 0.34
CHRNA1 P02708 1/20 0.34
CHRNG P07510 1/20 0.34
CHRNB1 P11230 1/20 0.34
CHRNB4 P30926 1/20 0.34
CHRND Q07001 1/20 0.34
MEN1 O00255 2/20 0.33
CYP2D6 P10635 2/20 0.33
CYP2C19 P33261 2/20 0.33
KMT2A Q03164 2/20 0.33
POLB P06746 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
CYP1A2 P05177 1/20 0.33
CYP2A6 P11509 1/20 0.33
CYP2C9 P11712 1/20 0.33

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
Hydrochloric Acid SCHEMBL22092380 0.98 CHRNB2 (0.45) CHRNB2CHRNA4CHRNA7CHRNA3CHRNA1
SCHEMBL3921349 0.84 CHRNB2 (0.52) CHRNB2CHRNA4CHRNA7MEN1CYP2D6
SCHEMBL3921342 0.84 CHRNB2 (0.52) CHRNB2CHRNA4CHRNA7MEN1CYP2D6
SCHEMBL8222045 0.84 CHRNB2 (0.52) CHRNB2CHRNA4CHRNA7MEN1CYP2D6
SCHEMBL7474868 0.82 CHRNB2 (0.53) CHRNB2CHRNA4CHRNA7MEN1CYP2D6
SCHEMBL11562353 0.73 CHRNB2 (0.46) CHRNB2CHRNA4KMT2APOLBCYP1A2
SCHEMBL231126 0.73 PARP1 (0.35) CHRNB2CHRNA4CHRNA7MEN1CYP2D6
SCHEMBL407832 0.72 KDM4E (0.32) CHRNB2CHRNA4
Hydrochloric Acid SCHEMBL6070163 0.72 PARP1 (0.35) CHRNB2CHRNA4CHRNA7CHRNA3CHRNB4
Hydrochloric Acid SCHEMBL5629042 0.72 PARP1 (0.35) CHRNB2CHRNA4CHRNA7CHRNA3CHRNB4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3894413-B1 PYRAZOLOPYRIMIDINE PDE9 INHIBITORS MERCK SHARP & DOHME LLC (US) 2023-11-15 EP disclosed
EP-3894413-B1 PYRAZOLOPYRIMIDINE PDE9 INHIBITORS MERCK SHARP & DOHME LLC (US) 2023-11-15 EP disclosed
US-20220017526-A1 PYRAZOLOPYRIMIDINE PDE9 INHIBITORS MERCK SHARP & DOHME CORP. (US) 2022-01-20 US disclosed
EP-3894413-A1 PYRAZOLOPYRIMIDINE PDE9 INHIBITORS Merck Sharp & Dohme Corp. (US) 2021-10-20 EP disclosed
WO-2020123272-A1 PYRAZOLOPYRIMIDINE PDE9 INHIBITORS MERCK SHARP & DOHME CORP. (US) 2020-06-18 WO disclosed
WO-2020123272-A1 PYRAZOLOPYRIMIDINE PDE9 INHIBITORS MERCK SHARP & DOHME CORP. (US) 2020-06-18 WO disclosed
EP-2350054-A1 AZETIDINE DERIVATIVES AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE Merck Canada Inc. (CA) 2011-08-03 EP disclosed
US-20110183958-A1 AZETIDINE DERIVATIVES AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE MERCK FROSST CANADA LTD. 2011-07-28 US disclosed
WO-2010043052-A1 AZETIDINE DERIVATIVES AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE MERCK FROSST CANADA LTD. (CA) 2010-04-22 WO 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-20110183958-A1 AZETIDINE DERIVATIVES AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE SCD, SCD5, FADS2 CHRNB2 3626/4885CHRNA4 3432/4885CHRNA7 3076/4885
US-20220017526-A1 PYRAZOLOPYRIMIDINE PDE9 INHIBITORS PDE9A, PDE5A, PDE12 CHRNB2 1980/4885CHRNA4 1311/4885CHRNA7 1406/4885

“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.