Sugi Predict

Sugi Predict / Compounds / SCHEMBL4068938

SCHEMBL4068938

SCHEMBL4068938

CCOC(=O)C1Oc2ccc(CC(C)NCCC(=O)OC(C)(C)C)cc2O1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.39
▸ KDM4E B2RXH2 1/20 0.39
▸ KMT2A Q03164 1/20 0.34
▸ SIGMAR1 Q99720 1/20 0.33
▸ CYP4F2 P78329 1/20 0.33
▸ CYP4A11 Q02928 1/20 0.33
▸ ADRB1 P08588 4/20 0.33
▸ ADRB2 P07550 4/20 0.33
▸ ADRA1A P35348 4/20 0.33
▸ CYP3A4 P08684 3/20 0.33
▸ ADRB3 P13945 2/20 0.33
▸ USP2 O75604 2/20 0.33
▸ HTR1A P08908 2/20 0.33
▸ ADRA2A P08913 2/20 0.33
▸ ADRA2B P18089 2/20 0.33
▸ ADRA2C P18825 2/20 0.33
▸ HTR2A P28223 2/20 0.33
▸ OPRM1 P35372 2/20 0.33
▸ DRD3 P35462 2/20 0.33
▸ HTR2B P41595 2/20 0.33

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
SCHEMBL4066706 0.90 KMT2A (0.35) ALDH1A1KDM4EKMT2ACYP4F2CYP4A11
SCHEMBL4058031 0.88 SIGMAR1 (0.38) ALDH1A1KDM4ESIGMAR1ADRB1ADRB2
SCHEMBL4063474 0.84 ACACB (0.36) CYP4F2CYP4A11PPARG
SCHEMBL4065532 0.78 ADRA1D (0.35) ADRB1ADRB2ADRA1AADRB3ADRA2A
SCHEMBL14491744 0.77 SYK (0.41) ALDH1A1CYP4F2CYP4A11PPARG
SCHEMBL4066701 0.77 CYP4F2 (0.35) ALDH1A1KMT2ACYP4F2CYP4A11ADORA2A
SCHEMBL4068936 0.77 CYP4F2 (0.34) ALDH1A1CYP4F2CYP4A11ADORA2AADORA1
SCHEMBL13748626 0.74 CYP4F2 (0.34) ALDH1A1CYP4F2CYP4A11ADORA2AADORA1
SCHEMBL13748914 0.71 ACE (0.39) PPARG
SCHEMBL16761998 0.68 SIGMAR1 (0.47) ALDH1A1KDM4EKMT2ASIGMAR1CYP4F2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7569676-B2 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs ROCHE DIAGNOSTICS OPERATIONS, INC. (US) 2009-08-04 — — US disclosed
EP-1498415-B1 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs ROCHE DIAGNOSTICS GMBH (DE) 2007-06-27 — — EP disclosed
US-7060847-B2 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs ROCHE DIAGNOSTICS OPERATIONS, INC. (US) 2006-06-13 — — US disclosed
US-20050153439-A1 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs GHOSHAL MITALI (US) 2005-07-14 — — US disclosed
EP-1498415-A1 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs Roche Diagnostics GmbH (DE) 2005-01-19 — — EP 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 (1 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-20050153439-A1 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs DRD3, SLC6A3, DRD2 ALDH1A1 944/4885KDM4E 1218/4885KMT2A 1360/4885

“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.