SCHEMBL3777580

SCHEMBL3777580

CC(C)[C@H](CO)COCc1ccccc1

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CA1 P00915 4/20 0.50
CA2 P00918 2/20 0.50
CA7 P43166 2/20 0.50
CA9 Q16790 2/20 0.50
TSHR P16473 1/20 0.48
KMT2A Q03164 1/20 0.48
TRPA1 O75762 1/20 0.47
TACR1 P25103 3/20 0.45
HTT P42858 1/20 0.43
SLC1A1 P43005 1/20 0.43
POLB P06746 2/20 0.42
KDM4E B2RXH2 1/20 0.42
MAPK1 P28482 1/20 0.41

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
SCHEMBL3777584 1.00 CA1 (0.50) CA1CA2CA7CA9TSHR
SCHEMBL21239569 0.89 TSHR (0.56) CA1CA2CA7CA9TSHR
SCHEMBL18653736 0.88 CA1 (0.53) CA1CA2CA7CA9TSHR
SCHEMBL12444919 0.84 TSHR (0.50) CA1CA2CA7CA9TSHR
SCHEMBL12444920 0.84 TSHR (0.50) CA1CA2CA7CA9TSHR
SCHEMBL2963549 0.82 TSHR (0.48) CA1CA2CA7CA9TSHR
SCHEMBL1132896 0.82 TSHR (0.48) CA1CA2CA7CA9TSHR
SCHEMBL1132897 0.82 TSHR (0.48) CA1CA2CA7CA9TSHR
SCHEMBL19699720 0.82 TSHR (0.48) CA1CA2CA7CA9TSHR
SCHEMBL2963542 0.82 TSHR (0.48) CA1CA2CA7CA9TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9079839-B2 Methods for preparation of pharmaceutical intermediates of aliskiren CHANGZHOU PHARMACEUTICAL FACTORY (CN) 2015-07-14 US disclosed
US-9079839-B2 Methods for preparation of pharmaceutical intermediates of aliskiren CHANGZHOU PHARMACEUTICAL FACTORY (CN) 2015-07-14 US disclosed
US-9079839-B2 Methods for preparation of pharmaceutical intermediates of aliskiren CHANGZHOU PHARMACEUTICAL FACTORY (CN) 2015-07-14 US disclosed
CN-103539639-B Method for preparing key intermediate of medicament CHANGZHOU PHARMACEUTICAL FACTORY 2015-05-20 CN disclosed
CN-103539639-A Method for preparing key intermediate of medicament Changzhou pharmaceutical factory co ltd 2014-01-29 CN disclosed
US-20130231509-A1 METHODS FOR PREPARATION OF PHARMACEUTICAL INTERMEDIATES OF ALISKIREN CHANGZHOU PHARMACEUTICAL FACTORY (CN) 2013-09-05 US disclosed
US-20130231509-A1 METHODS FOR PREPARATION OF PHARMACEUTICAL INTERMEDIATES OF ALISKIREN CHANGZHOU PHARMACEUTICAL FACTORY (CN) 2013-09-05 US disclosed
US-20130231509-A1 METHODS FOR PREPARATION OF PHARMACEUTICAL INTERMEDIATES OF ALISKIREN CHANGZHOU PHARMACEUTICAL FACTORY (CN) 2013-09-05 US disclosed
CN-102001920-B Preparation method of drug intermediate CHANGZHOU PHARMACEUTICAL FACTORY 2013-05-15 CN disclosed
US-8084485-B2 6-(aminoalkyl)indazoles VITAE PHARMACEUTICALS, INC. (US) 2011-12-27 US disclosed
US-8084485-B2 6-(aminoalkyl)indazoles VITAE PHARMACEUTICALS, INC. (US) 2011-12-27 US disclosed
US-20100331287-A1 6-(Aminoalkyl)Indazoles VITAE PHARMACEUTICALS, INC. 2010-12-30 US disclosed
US-20100331287-A1 6-(Aminoalkyl)Indazoles VITAE PHARMACEUTICALS, INC. 2010-12-30 US disclosed
WO-2007120523-A2 6-(AMINOALKYL)INDAZOLES VITAE PHARMACEUTICALS, INC. (US) 2007-10-25 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-20100331287-A1 6-(Aminoalkyl)Indazoles REN, AGTR1, AGTR2 CA1 4586/4885CA2 598/4885CA7 1259/4885
US-20130231509-A1 METHODS FOR PREPARATION OF PHARMACEUTICAL INTERMEDIATES OF ALISKIREN VRK2, VRK1, LPXN CA1 2021/4885CA2 967/4885CA7 245/4885

“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.