SCHEMBL12028129

SCHEMBL12028129

COC(=O)[C@@H]1C[C@H](OCc2ccc(Br)cc2)CN1

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 1/20 0.42
ALDH1A1 P00352 3/20 0.41
HTT P42858 2/20 0.41
CARM1 Q86X55 1/20 0.41
PRMT6 Q96LA8 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
P2RX3 P56373 1/20 0.38
CTSC P53634 1/20 0.37
BACE1 P56817 1/20 0.36
MAOB P27338 2/20 0.35
MAOA P21397 1/20 0.35
SMPD1 P17405 1/20 0.35
FSHR P23945 1/20 0.35
PRLHR P49683 1/20 0.35
MAPT P10636 1/20 0.35

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
SCHEMBL6769032 1.00 EPHX2 (0.42) EPHX2ALDH1A1HTTCARM1PRMT6
SCHEMBL6769030 1.00 EPHX2 (0.42) EPHX2ALDH1A1HTTCARM1PRMT6
SCHEMBL8151501 0.87 P2RX3 (0.48) EPHX2ALDH1A1CARM1PRMT6P2RX3
SCHEMBL8690915 0.87 CTSC (0.48) EPHX2ALDH1A1CTSCBACE1MAPT
SCHEMBL15099494 0.87 CTSC (0.48) EPHX2ALDH1A1CTSCBACE1MAPT
SCHEMBL8693462 0.87 CTSC (0.48) EPHX2ALDH1A1CTSCBACE1MAPT
Hydrochloric Acid SCHEMBL7323379 0.86 CTSC (0.47) EPHX2ALDH1A1CTSCBACE1MAPT
Hydrochloric Acid SCHEMBL3053757 0.86 CTSC (0.47) EPHX2ALDH1A1CTSCBACE1MAPT
SCHEMBL13585574 0.85 EPHX2 (0.42) EPHX2ALDH1A1CARM1PRMT6MAPT
SCHEMBL8228090 0.82 CARM1 (0.40) CARM1PRMT6CTSCMAOBMAOA

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-20170189439-A1 METHODS FOR TREATING HCV GILEAD SCIENCES, INC. 2017-07-06 US disclosed
US-20170042961-A1 METHODS FOR TREATING HCV GILEAD PHARMASSET LLC 2017-02-16 US disclosed
US-20160354425-A1 METHODS FOR TREATING HCV GILEAD SCIENCES, INC. 2016-12-08 US disclosed
US-9452154-B2 Methods for treating HCV GILEAD SCIENCES, INC. (US) 2016-09-27 US disclosed
US-9393256-B2 Methods for treating HCV GILEAD PHARMASSET LLC (US) 2016-07-19 US disclosed
US-20150141353-A1 METHODS FOR TREATING HCV GILEAD SCIENCES, INC. 2015-05-21 US disclosed
US-8674088-B2 Antiviral phosphinate compounds GILEAD SCIENCES, INC. (US) 2014-03-18 US disclosed
US-20130273005-A1 METHODS FOR TREATING HCV GILEAD SCIENCES, INC. (US) 2013-10-17 US disclosed
US-20130243726-A1 METHODS FOR TREATING HCV GILEAD PHARMASSET LLC (US) 2013-09-19 US disclosed
US-20110306541-A1 METHODS FOR TREATING HCV GILEAD SCIENCES, INC. (US) 2011-12-15 US disclosed
US-20110081314-A1 ANTIVIRAL PHOSPHINATE COMPOUNDS GILEAD SCIENCES, INC. (US) 2011-04-07 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 (8 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-20110306541-A1 METHODS FOR TREATING HCV HAVCR2, HCCS, LIPC EPHX2 1087/4885ALDH1A1 308/4885HTT 2991/4885
US-20130243726-A1 METHODS FOR TREATING HCV HAVCR2, DHFR, HCCS EPHX2 718/4885ALDH1A1 220/4885HTT 1565/4885
US-20160354425-A1 METHODS FOR TREATING HCV HAVCR2, HCCS, LIPC EPHX2 1087/4885ALDH1A1 308/4885HTT 2991/4885
US-20110081314-A1 ANTIVIRAL PHOSPHINATE COMPOUNDS PHOSPHO1, MAVS, ITPA EPHX2 3841/4885ALDH1A1 4695/4885HTT 2904/4885
US-20130273005-A1 METHODS FOR TREATING HCV HAVCR2, HCCS, LIPC EPHX2 1087/4885ALDH1A1 308/4885HTT 2991/4885
US-20170189439-A1 METHODS FOR TREATING HCV HAVCR2, HCCS, LIPC EPHX2 1087/4885ALDH1A1 308/4885HTT 2991/4885
US-20150141353-A1 METHODS FOR TREATING HCV HAVCR2, HCCS, LIPC EPHX2 1087/4885ALDH1A1 308/4885HTT 2991/4885
US-20170042961-A1 METHODS FOR TREATING HCV HAVCR2, HCCS, LIPC EPHX2 1087/4885ALDH1A1 308/4885HTT 2991/4885

“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.