SCHEMBL880800

SCHEMBL880800

CC(Cc1ccccc1)NC(=O)C(CCCCNC(=N)N[N+](=O)[O-])NC(=O)OC(C)(C)C

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ CTSK P43235 5/20 0.47
▸ CTSS P25774 4/20 0.47
▸ CTSL P07711 1/20 0.47
▸ CTSB P07858 1/20 0.47
▸ CXCR3 P49682 2/20 0.44
▸ AKT1 P31749 1/20 0.44
▸ PTPN1 P18031 5/20 0.44
▸ KLK7 P49862 1/20 0.43
▸ KLK5 Q9Y337 1/20 0.43
▸ ALDH1A1 P00352 1/20 0.43
▸ TSHR P16473 1/20 0.43
▸ PAX8 Q06710 1/20 0.43
▸ TDP1 Q9NUW8 1/20 0.43
▸ PSMB8 P28062 1/20 0.43
▸ PSMB9 P28065 1/20 0.43
▸ PSMB5 P28074 1/20 0.43
▸ SIRT5 Q9NXA8 1/20 0.42
▸ CA2 P00918 1/20 0.42
▸ PTPRA P18433 1/20 0.42

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
SCHEMBL10148211 0.88 CTSS (0.51) CTSKCTSSCTSLCTSBAKT1
SCHEMBL14637585 0.87 CTSK (0.55) CTSKCTSSCTSLCTSBCXCR3
SCHEMBL10135741 0.87 CTSK (0.55) CTSKCTSSCTSLCTSBCXCR3
SCHEMBL10242762 0.86 CTSK (0.49) CTSKCTSSCTSLCTSBCXCR3
SCHEMBL14684989 0.86 CTSK (0.51) CTSKCTSSCTSLCTSBCXCR3
SCHEMBL18978665 0.85 CTSK (0.53) CTSKCTSSCTSLCTSBCXCR3
SCHEMBL14685023 0.84 CXCR3 (0.47) CTSKCTSSCTSLCTSBCXCR3
SCHEMBL13043257 0.84 CTSK (0.56) CTSKCTSSCTSLCTSBAKT1
SCHEMBL10254701 0.83 SIRT5 (0.41) CTSKCTSSCXCR3KLK7KLK5
SCHEMBL30408602 0.83 KLK7 (0.49) CTSKCTSSKLK7KLK5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140171510-A1 HOMOARGININE PRODRUGS AND/OR CONJUGATES OF AMPHETAMINE AND OTHER STIMULANTS AND PROCESSES FOR MAKING AND USING THE SAME SHIRE LLC (KY) 2014-06-19 — — US disclosed
WO-2013019187-A1 HOMOARGININE PRODRUGS AND/OR CONJUGATES OF AMPHETAMINE AND OTHER STIMULANTS AND PROCESSES FOR MAKING AND USING THE SAME KEMPHARM, INC. (US) 2013-02-07 — — WO disclosed
EP-2433654-A2 Citrulline and homocitrulline prodrugs of amphetamines and processes for making and using the same Kempharm, Inc. (US) 2012-03-28 — — EP disclosed
EP-2433655-A2 Homoarginine-prodrugs of amphetamine Kempharm, Inc. (US) 2012-03-28 — — EP disclosed
US-8101661-B2 Polar hydrophilic prodrugs and non-standard amino acid conjugates of amphetamine and other stimulants and processes for making and using the same KEMPHARM, INC. (US) 2012-01-24 — — US disclosed
EP-2101571-B1 ORNITHINE CONJUGATES OF AMPHETAMINE AND PROCESSES FOR MAKING AND USING THE SAME KEMPHARM INC (US) 2011-05-18 — — EP disclosed
US-20100292337-A1 Polar Hydrophilic Prodrugs of Amphetamine and Other Stimulants and Processes for Making and Using the Same SHIRE LLC 2010-11-18 — — US disclosed
US-20100292336-A1 Polar Hydrophilic Prodrugs and Non-Standard Amino Acid Conjugates of Amphetamine and Other Stimulants and Processes for Making and Using the Same TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-11-18 — — US disclosed
US-20100292337-A1 Polar Hydrophilic Prodrugs of Amphetamine and Other Stimulants and Processes for Making and Using the Same SHIRE LLC 2010-11-18 — — US disclosed
US-7776917-B2 Non-standard amino acid conjugates of amphetamine and processes for making and using the same TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-08-17 — — US disclosed
US-7772222-B2 Polar hydrophilic prodrugs of amphetamine and other stimulants and processes for making and using the same TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-08-10 — — US disclosed
US-20090239949-A1 Polar Hydrophilic Prodrugs of Amphetamine and Other Stimulants and Processes for Making and Using the Same SHIRE LLC 2009-09-24 — — US disclosed
US-20090239949-A1 Polar Hydrophilic Prodrugs of Amphetamine and Other Stimulants and Processes for Making and Using the Same SHIRE LLC 2009-09-24 — — US disclosed
US-20090234018-A1 Non-Standard Amino Acid Conjugates of Amphetamine and Processes for Making and Using the Same SHIRE LLC 2009-09-17 — — US disclosed
US-20080207757-A1 Polar Hydrophilic Prodrugs of Amphetamine and Other Stimulants and Processes for Making and Using the Same TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-08-28 — — US disclosed
WO-2008098151-A2 POLAR HYDROPHILIC PRODRUGS OF AMPHETAMINE AND OTHER STIMULANTS AND PROCESSES FOR MAKING AND USING THE SAME KEMPHARM, INC. (US) 2008-08-14 — — WO disclosed
WO-2008073918-A1 NON-STANDARD AMINO ACID CONJUGATES OF AMPHETAMINE AND PROCESSES FOR MAKING AND USING THE SAME KEMPHARM, INC. (US) 2008-06-19 — — WO disclosed
US-20080139653-A1 Non-standard amino acid conjugates of amphetamine and processes for making and using the same TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-06-12 — — 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 (7 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-20140171510-A1 HOMOARGININE PRODRUGS AND/OR CONJUGATES OF AMPHETAMINE AND OTHER STIMULANTS AND PROCESSES FOR MAKING AND USING THE SAME COMT, PNMT, HNMT CTSK 1596/4885CTSS 1758/4885CTSL 863/4885
US-20100292337-A1 Polar Hydrophilic Prodrugs of Amphetamine and Other Stimulants and Processes for Making and Using the Same SLC6A2, SLC6A3, SLC18A2 CTSK 3262/4885CTSS 2420/4885CTSL 1745/4885
US-20090239949-A1 Polar Hydrophilic Prodrugs of Amphetamine and Other Stimulants and Processes for Making and Using the Same SLC6A2, SLC6A3, SLC18A2 CTSK 3262/4885CTSS 2420/4885CTSL 1745/4885
US-20100292336-A1 Polar Hydrophilic Prodrugs and Non-Standard Amino Acid Conjugates of Amphetamine and Other Stimulants and Processes for Making and Using the Same SLC18A2, SLC6A19, SLC6A2 CTSK 3469/4885CTSS 2715/4885CTSL 1564/4885
US-20090234018-A1 Non-Standard Amino Acid Conjugates of Amphetamine and Processes for Making and Using the Same SLC6A3, AADAT, SLC6A2 CTSK 2102/4885CTSS 1682/4885CTSL 1386/4885
US-20080139653-A1 Non-standard amino acid conjugates of amphetamine and processes for making and using the same SLC6A3, AADAT, SLC6A2 CTSK 2102/4885CTSS 1682/4885CTSL 1386/4885
US-20080207757-A1 Polar Hydrophilic Prodrugs of Amphetamine and Other Stimulants and Processes for Making and Using the Same SLC6A2, SLC6A3, SLC18A2 CTSK 3262/4885CTSS 2420/4885CTSL 1745/4885

“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.

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