Sugi Predict

Sugi Predict / Compounds / SCHEMBL3328513

SCHEMBL3328513

SCHEMBL3328513

CC(COC(=O)N(N)C(=O)OCC(C)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.51
▸ CYP1A2 P05177 3/20 0.44
▸ TSHR P16473 1/20 0.44
▸ SMN1; SMN2 Q16637 3/20 0.39
▸ POLB P06746 2/20 0.39
▸ LMNA P02545 2/20 0.39
▸ GAA P10253 1/20 0.39
▸ ABCC4 O15439 1/20 0.39
▸ CACNA1F O60840 1/20 0.39
▸ NR1I2 O75469 1/20 0.39
▸ ABCB11 O95342 1/20 0.39
▸ NR3C1 P04150 1/20 0.39
▸ PGR P06401 1/20 0.39
▸ ABCB1 P08183 1/20 0.39
▸ ADORA3 P0DMS8 1/20 0.39
▸ CNR1 P21554 1/20 0.39
▸ ADORA2A P29274 1/20 0.39
▸ ADORA1 P30542 1/20 0.39
▸ ADRA1A P35348 1/20 0.39
▸ OPRM1 P35372 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
SCHEMBL31575771 0.86 ALDH1A1 (0.50) ALDH1A1CYP1A2TSHRSMN1; SMN2POLB
SCHEMBL31575772 0.86 ALDH1A1 (0.50) ALDH1A1CYP1A2TSHRSMN1; SMN2POLB
SCHEMBL16310441 0.85 ALDH1A1 (0.55) ALDH1A1CYP1A2TSHRSMN1; SMN2POLB
SCHEMBL291947 0.85 ALDH1A1 (0.57) ALDH1A1CYP1A2TSHRSMN1; SMN2POLB
SCHEMBL4067427 0.83 ALDH1A1 (0.56) ALDH1A1CYP1A2TSHRSMN1; SMN2POLB
SCHEMBL291948 0.83 ALDH1A1 (0.56) ALDH1A1CYP1A2TSHRSMN1; SMN2POLB
SCHEMBL291949 0.83 ALDH1A1 (0.56) ALDH1A1CYP1A2TSHRSMN1; SMN2POLB
SCHEMBL4303842 0.82 ALDH1A1 (0.62) ALDH1A1CYP1A2TSHRSMN1; SMN2POLB
SCHEMBL1970488 0.82 ALDH1A1 (0.55) ALDH1A1CYP1A2TSHRSMN1; SMN2POLB
SCHEMBL3327943 0.82 ALDH1A1 (0.55) ALDH1A1CYP1A2TSHRSMN1; SMN2POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130123486-A1 Photogenerated reagents GAO XIAOLIAN (US) 2013-05-16 — — US disclosed
US-8076501-B2 Photogenerated reagents LC SCIENCES LC 2011-12-13 — — US disclosed
US-20100137600-A1 Photogenerated reagents LC SCIENCES LC 2010-06-03 — — US disclosed
US-7544829-B2 Photogenerated reagents LC SCIENCES LC 2009-06-09 — — US disclosed
US-20080009630-A1 Photogenerated reagents LC SCIENCES LC 2008-01-10 — — US disclosed
US-7235670-B2 Photogenerated reagents Gao, Xiaolian 2007-06-26 — — US disclosed
US-20060122408-A1 Photogenerated reagents LC SCIENCES LC 2006-06-08 — — US disclosed
US-6965040-B1 Photogenerated reagents Gao, Xiaolian (US) 2005-11-15 — — 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 (4 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-20130123486-A1 Photogenerated reagents PPOX, PGR, GRHPR ALDH1A1 1813/4885CYP1A2 221/4885TSHR 446/4885
US-20080009630-A1 Photogenerated reagents PPOX, PGR, GRHPR ALDH1A1 1813/4885CYP1A2 221/4885TSHR 446/4885
US-20060122408-A1 Photogenerated reagents PPOX, PGR, GRHPR ALDH1A1 1813/4885CYP1A2 221/4885TSHR 446/4885
US-20100137600-A1 Photogenerated reagents PPOX, PGR, GRHPR ALDH1A1 1813/4885CYP1A2 221/4885TSHR 446/4885

“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.