Sugi Predict

Sugi Predict / Compounds / SCHEMBL12413867

SCHEMBL12413867

SCHEMBL12413867

CC(C)c1ncc([N+](=O)[O-])s1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 7/20 0.53
▸ HPGD P15428 1/20 0.53
▸ ALOX15 P16050 1/20 0.53
▸ SMN1; SMN2 Q16637 5/20 0.41
▸ CYP1A2 P05177 1/20 0.41
▸ CYP3A4 P08684 1/20 0.41
▸ TSHR P16473 1/20 0.41
▸ HSD17B10 Q99714 1/20 0.41
▸ MAPT P10636 5/20 0.41
▸ MAPK8 P45983 4/20 0.41
▸ MAPK9 P45984 4/20 0.41
▸ MEN1 O00255 4/20 0.41
▸ LMNA P02545 4/20 0.41
▸ KMT2A Q03164 4/20 0.41
▸ NPSR1 Q6W5P4 2/20 0.41
▸ MAPK10 P53779 1/20 0.41
▸ NPC1 O15118 6/20 0.40
▸ RAB9A P51151 6/20 0.40
▸ ATG4B Q9Y4P1 2/20 0.40
▸ PKM P14618 2/20 0.40

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
SCHEMBL15651328 0.75 ALDH1A1 (0.51) ALDH1A1HPGDALOX15SMN1; SMN2CYP1A2
SCHEMBL4786924 0.75 MAPK8 (0.64) ALDH1A1HPGDALOX15SMN1; SMN2MAPT
SCHEMBL8266427 0.74 — —
SCHEMBL13433885 0.73 ALDH1A1 (0.50) ALDH1A1HPGDALOX15SMN1; SMN2MAPT
SCHEMBL11855916 0.71 — —
SCHEMBL384751 0.71 — —
SCHEMBL11874120 0.70 ALDH1A1 (0.39) ALDH1A1HPGDALOX15SMN1; SMN2CYP1A2
SCHEMBL11637862 0.69 — —
SCHEMBL375929 0.69 — —
SCHEMBL11855925 0.69 — —

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8993585-B2 Cyclic amine substituted pyrimidinediamines as PKC inhibitors RIGEL PHARMACEUTICALS, INC. (US) 2015-03-31 — — US disclosed
US-8642576-B2 Heterocyclic CETP inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-02-04 — — US disclosed
US-20120322761-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-12-20 — — US disclosed
US-8304403-B2 Heterocyclic CETP inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-06 — — US disclosed
US-8304403-B2 Heterocyclic CETP inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-06 — — US disclosed
US-8293729-B2 Compounds, pharmaceutical composition and methods relating thereto BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-10-23 — — US disclosed
US-20110166116-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS RELATING THERETO BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-07-07 — — US disclosed
US-7951793-B2 Substituted heterocyclic derivatives useful as antidiabetic and antiobesity agents and method BRISTOL-MYERS SQUIBB COMPANY (US) 2011-05-31 — — US disclosed
US-7888376-B2 Cholesteryl ester transfer protein (CETP) inhibitors; atherosclerosis and cardiovascular diseases; N-(1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethyl)-4-(trifluoromethyl)thiazol-2-amine; Alzheimer's, atherosclerosis, venous thrombosis, peripheral vascular disease BRISTOL-MYERS SQUIBB COMPANY (US) 2011-02-15 — — US disclosed
US-20100267669-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2010-10-21 — — US disclosed
US-20100267669-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2010-10-21 — — US disclosed
US-7790770-B2 Heterocyclic CETP inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-09-07 — — US disclosed
US-20100130486-A1 CYCLIC AMINE SUBSTITUTED PYRIMIDINEDIAMINES AS PKC INHIBITORS RIGEL PHARMACEUTICALS, INC. 2010-05-27 — — US disclosed
US-20070287713-A1 SUBSTITUTED HETEROCYCLIC DERIVATIVES USEFUL AS ANTIDIABETIC AND ANTIOBESITY AGENTS AND METHOD BRISTOL-MYERS SQUIBB COMPANY 2007-12-13 — — US disclosed
US-7279485-B2 Substituted heterocyclic derivatives useful as antidiabetic and antiobesity agents and method BRISTOL-MYERS SQUIBB COMPANY (US) 2007-10-09 — — US disclosed
US-20070161685-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-07-12 — — US disclosed
US-20070135631-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-06-14 — — 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-20070161685-A1 HETEROCYCLIC CETP INHIBITORS CETP, CES1, NPC1 ALDH1A1 2353/4885HPGD 2279/4885ALOX15 1584/4885
US-20070135631-A1 HETEROCYCLIC CETP INHIBITORS CETP, CES1, NPC1 ALDH1A1 2353/4885HPGD 2279/4885ALOX15 1584/4885
US-20070287713-A1 SUBSTITUTED HETEROCYCLIC DERIVATIVES USEFUL AS ANTIDIABETIC AND ANTIOBESITY AGENTS AND METHOD PYM1, GPR119, GLP1R ALDH1A1 4235/4885HPGD 4588/4885ALOX15 3204/4885
US-20100130486-A1 CYCLIC AMINE SUBSTITUTED PYRIMIDINEDIAMINES AS PKC INHIBITORS PRKCH, PKD2, PRKCQ ALDH1A1 3843/4885HPGD 1434/4885ALOX15 3989/4885
US-20120322761-A1 HETEROCYCLIC CETP INHIBITORS CETP, CES1, NPC1 ALDH1A1 2353/4885HPGD 2279/4885ALOX15 1584/4885
US-20100267669-A1 HETEROCYCLIC CETP INHIBITORS CETP, CES1, NPC1 ALDH1A1 2353/4885HPGD 2279/4885ALOX15 1584/4885
US-20110166116-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS RELATING THERETO MC2R, REN, CYP11B2 ALDH1A1 831/4885HPGD 787/4885ALOX15 448/4885

“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.