SCHEMBL6841177

SCHEMBL6841177

C[C@H](CCCN)NC(=O)OCc1ccccc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ATM Q13315 1/20 0.53
PRSS1 P07477 1/20 0.53
PRSS2 P07478 1/20 0.53
PRSS3 P35030 1/20 0.53
TPSAB1 Q15661 1/20 0.53
ITGB3 P05106 4/20 0.52
ITGA2B P08514 4/20 0.52
CTSK P43235 3/20 0.51
CTRB1 P17538 2/20 0.50
ELANE P08246 1/20 0.50
CA12 O43570 1/20 0.50
CA1 P00915 1/20 0.50
CA2 P00918 1/20 0.50
CA9 Q16790 1/20 0.50
CPB1 P15086 1/20 0.50
CPB2 Q96IY4 1/20 0.50
CTSL P07711 2/20 0.49
CTSS P25774 2/20 0.49
SIRT2 Q8IXJ6 2/20 0.48
SIRT1 Q96EB6 2/20 0.48

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
SCHEMBL30433180 1.00 ATM (0.53) ATMPRSS1PRSS2PRSS3TPSAB1
SCHEMBL31665304 0.96 CPB1 (0.54) ATMPRSS1PRSS2PRSS3TPSAB1
SCHEMBL24845373 0.96 CPB1 (0.54) ATMPRSS1PRSS2PRSS3TPSAB1
SCHEMBL18381502 0.92 ATM (0.59) ATMCTSKCTRB1ELANECA12
Hydrochloric Acid SCHEMBL5241109 0.90 ATM (0.58) ATMCTSKCTRB1ELANECA12
SCHEMBL1632292 0.88 ATM (0.52) ATMCTSKCTRB1ELANECA12
SCHEMBL28370653 0.87 CTSL (0.62) ATMCTSKCTRB1ELANECTSL
SCHEMBL567627 0.87 ATM (0.54) ATMCTSKCTRB1ELANECTSL
SCHEMBL31160253 0.87 ATM (0.54) ATMCTSKCTRB1ELANECTSL
SCHEMBL567628 0.87 ATM (0.54) ATMCTSKCTRB1ELANECTSL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130023463-A1 HIV PROTEASE INHIBITING COMPOUNDS ABBOTT LABORATORIES (US) 2013-01-24 US disclosed
US-8193227-B2 HIV protease inhibiting compounds ABBOTT LABORATORIES (US) 2012-06-05 US disclosed
WO-2011014973-A2 CONFORMATIONALLY CONSTRAINED, FULLY SYNTHETIC MACROCYCLIC COMPOUNDS POLYPHOR AG (CH) 2011-02-10 WO disclosed
US-20110003827-A1 HIV protease inhibiting compounds ABBVIE INC. 2011-01-06 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 (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-20110003827-A1 HIV protease inhibiting compounds SERPINB1, HPN, DNPEP ATM 4055/4885PRSS1 7/4885PRSS2 54/4885
US-20130023463-A1 HIV PROTEASE INHIBITING COMPOUNDS SERPINB1, HPN, DNPEP ATM 4055/4885PRSS1 7/4885PRSS2 54/4885

“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.