SCHEMBL3947556

SCHEMBL3947556

COc1ccc2c(C(OP(=O)(OC)OC)=C(C)C)nn(CC(=O)C(C)(C)C)c2c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SSTR5 P35346 1/20 0.40
HTR3A P46098 1/20 0.36
ALDH1A1 P00352 2/20 0.35
ROCK1 Q13464 1/20 0.34
DYRK1A Q13627 3/20 0.33
MTNR1A P48039 3/20 0.32
MTNR1B P49286 3/20 0.32
PTGER4 P35408 2/20 0.32
BRD4 O60885 1/20 0.32
CNR2 P34972 1/20 0.32
RAB9A P51151 2/20 0.32
NPC1 O15118 1/20 0.32
NQO2 P16083 1/20 0.31
KDM4E B2RXH2 1/20 0.31
HPGD P15428 1/20 0.31
TSHR P16473 1/20 0.31
HSD17B10 Q99714 1/20 0.31
GRM2 Q14416 1/20 0.31
MEN1 O00255 1/20 0.31
KMT2A Q03164 1/20 0.31

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
SCHEMBL3949521 0.92 SSTR5 (0.40) SSTR5HTR3AALDH1A1ROCK1DYRK1A
SCHEMBL3957845 0.91 HTR3A (0.34) SSTR5HTR3AALDH1A1ROCK1DYRK1A
SCHEMBL3958440 0.84 SSTR5 (0.39) SSTR5HTR3AALDH1A1ROCK1DYRK1A
SCHEMBL3951943 0.84 HTR3A (0.33) SSTR5HTR3AALDH1A1ROCK1DYRK1A
SCHEMBL3953112 0.83 HTR3A (0.34) SSTR5HTR3AALDH1A1ROCK1DYRK1A
SCHEMBL3951679 0.82 TSPO (0.34) HTR3AALDH1A1ROCK1DYRK1AKDM4E
SCHEMBL2212451 0.82 SSTR5 (0.49) SSTR5HTR3AALDH1A1DYRK1APTGER4
SCHEMBL3953382 0.80 SSTR5 (0.44) SSTR5HTR3AALDH1A1ROCK1DYRK1A
SCHEMBL2208705 0.79 SSTR5 (0.43) SSTR5HTR3AALDH1A1ROCK1DYRK1A
SCHEMBL2205523 0.78 SSTR5 (0.42) SSTR5HTR3AALDH1A1ROCK1DYRK1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7563816-B2 Ophthalmic compositions for treating ocular hypertension MERCK & CO. INC. (US) 2009-07-21 US claimed
US-20080032951-A1 Ophthalmic Compositions For Treating Ocular Hypertension MERCK SHARP & DOHME CORP. 2008-02-07 US claimed
US-7563816-B2 Ophthalmic compositions for treating ocular hypertension MERCK & CO. INC. (US) 2009-07-21 US disclosed
US-7563816-B2 Ophthalmic compositions for treating ocular hypertension MERCK & CO. INC. (US) 2009-07-21 US disclosed
US-7563816-B2 Ophthalmic compositions for treating ocular hypertension MERCK & CO. INC. (US) 2009-07-21 US disclosed
EP-1771170-A4 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION MERCK & CO INC (US) 2009-07-08 EP disclosed
US-20080032951-A1 Ophthalmic Compositions For Treating Ocular Hypertension MERCK SHARP & DOHME CORP. 2008-02-07 US disclosed
US-20080032951-A1 Ophthalmic Compositions For Treating Ocular Hypertension MERCK SHARP & DOHME CORP. 2008-02-07 US disclosed
US-20080032951-A1 Ophthalmic Compositions For Treating Ocular Hypertension MERCK SHARP & DOHME CORP. 2008-02-07 US disclosed
EP-1771170-A2 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION Merck & Co., Inc. (US) 2007-04-11 EP disclosed
WO-2006020003-A2 OPHTHALMIC COMPOSITIONS FOR TREATING OCULAR HYPERTENSION MERCK & CO., INC. (US) 2006-02-23 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 (1 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-20080032951-A1 Ophthalmic Compositions For Treating Ocular Hypertension KCNH2, KCNN1, KCNH3 SSTR5 880/4885HTR3A 2037/4885ALDH1A1 979/4885

“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.