SCHEMBL4589521

SCHEMBL4589521

CCCCOC(=O)CN(C)C(=N)N

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NAAA Q02083 1/20 0.43
ALDH1A1 P00352 1/20 0.42
DNM1 Q05193 1/20 0.40
ATM Q13315 1/20 0.40
CA12 O43570 1/20 0.40
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40
CA9 Q16790 1/20 0.40
TSHR P16473 3/20 0.39
LMNA P02545 2/20 0.39
CYP1A2 P05177 2/20 0.39
CYP2C19 P33261 2/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2C9 P11712 1/20 0.39
PDE4D Q08499 1/20 0.39
HTR2C P28335 1/20 0.39
DGKA P23743 1/20 0.39
PRSS1 P07477 1/20 0.39
PRSS2 P07478 1/20 0.39
PRSS3 P35030 1/20 0.39

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
SCHEMBL4595289 0.95 NAAA (0.50) NAAAALDH1A1DNM1CA12CA1
SCHEMBL1814598 0.93 NAAA (0.53) NAAAALDH1A1DNM1TSHRHTR2C
SCHEMBL17193651 0.93 NAAA (0.53) NAAAALDH1A1DNM1TSHRHTR2C
SCHEMBL18119729 0.93 NAAA (0.53) NAAAALDH1A1DNM1TSHRHTR2C
SCHEMBL21526190 0.93 NAAA (0.53) NAAAALDH1A1DNM1TSHRHTR2C
SCHEMBL27467292 0.92 NAAA (0.51) NAAAALDH1A1DNM1TSHRHTR2C
SCHEMBL28092339 0.92 NAAA (0.51) NAAAALDH1A1DNM1TSHRHTR2C
SCHEMBL4098848 0.89 CA1 (0.42) NAAAALDH1A1DNM1CA12CA1
SCHEMBL672097 0.82 CA1 (0.58) ALDH1A1CA12CA1CA2CA9
SCHEMBL19152428 0.81 CA1 (0.42) CA12CA1CA2CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080254198-A1 Method of Preparing Creatine Ester Salts and Uses Thereof BIO-ENGINEERED SUPPLEMENTS & NUTRITION, INC. (US) 2008-10-16 US claimed
US-20230159442-A1 CELLULAR ENERGY COMPOUNDS, COMPOSITIONS, AND METHODS OF USE THEREOF VIREO SYSTEMS, INC. (US) 2023-05-25 US disclosed
US-20230159442-A1 CELLULAR ENERGY COMPOUNDS, COMPOSITIONS, AND METHODS OF USE THEREOF VIREO SYSTEMS, INC. (US) 2023-05-25 US disclosed
CN-101274943-B Synthetic method for disodium creatine phosphate SHANGHAI CIRUI MEDICINE TECHNOLOGY LTD 2011-05-11 CN disclosed
CN-101274943-A Synthetic method for disodium creatine phosphate SHANGHAI CIRUI MEDICINE TECHNO (CN) 2008-10-01 CN disclosed
WO-2007146088-A1 SALICYL ALCOHOL CREATINE PHOSPHATE PRODRUGS, COMPOSITIONS AND USES THEREOF XENOPORT, INC. (US) 2007-12-21 WO disclosed
US-20070281910-A1 Salicyl alcohol creatine phosphate prodrugs, compositions and uses thereof XENOPORT, INC. 2007-12-06 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-20230159442-A1 CELLULAR ENERGY COMPOUNDS, COMPOSITIONS, AND METHODS OF USE THEREOF PC, PCK2, MAVS NAAA 3098/4885ALDH1A1 2051/4885DNM1 789/4885
US-20070281910-A1 Salicyl alcohol creatine phosphate prodrugs, compositions and uses thereof CKMT1A; CKMT1B, SUCNR1, FABP3 NAAA 895/4885ALDH1A1 537/4885DNM1 4234/4885

“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.