SCHEMBL1600630

SCHEMBL1600630

COc1c([N+](=O)[O-])cc(C(C)(C)C)cc1C(F)(F)F

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.49
TDP1 Q9NUW8 4/20 0.49
TSHR P16473 3/20 0.49
CYP3A4 P08684 3/20 0.42
HPGD P15428 1/20 0.42
ALOX15 P16050 1/20 0.42
HIF1A Q16665 1/20 0.42
TXNRD1 Q16881 1/20 0.42
TXNRD3 Q86VQ6 1/20 0.42
TXNRD2 Q9NNW7 1/20 0.42
TPMT P51580 1/20 0.39
GPR35 Q9HC97 1/20 0.39
MAPK1 P28482 1/20 0.38
LMNA P02545 2/20 0.38
GAA P10253 1/20 0.38
PGR P06401 1/20 0.37
AR P10275 1/20 0.37
MAPT P10636 3/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
PTPN5 P54829 1/20 0.37

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
SCHEMBL13376134 0.89 ALDH1A1 (0.60) ALDH1A1TDP1TSHRCYP3A4HPGD
SCHEMBL689862 0.85 ALDH1A1 (0.54) ALDH1A1TDP1TSHRCYP3A4HPGD
SCHEMBL10320821 0.81 ALDH1A1 (0.46) ALDH1A1TDP1TSHRCYP3A4HPGD
SCHEMBL1599772 0.81 ALDH1A1 (0.54) ALDH1A1TDP1TSHRCYP3A4HPGD
SCHEMBL691025 0.80 TDP1 (0.59) ALDH1A1TDP1TSHRCYP3A4HPGD
SCHEMBL10320808 0.78 ALDH1A1 (0.43) ALDH1A1TDP1TSHRCYP3A4HPGD
SCHEMBL1600577 0.78 GPR35 (0.57) ALDH1A1TDP1TSHRCYP3A4HPGD
SCHEMBL17653060 0.78 ALDH1A1 (0.48) ALDH1A1TDP1TSHRCYP3A4HPGD
SCHEMBL689445 0.78 ALDH1A1 (0.48) ALDH1A1TDP1TSHRCYP3A4HPGD
SCHEMBL1599088 0.78 ALDH1A1 (0.48) ALDH1A1TDP1TSHRCYP3A4HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1670787-B1 CYTOKINE INHIBITORS ITHERX PHARMA INC (US) 2012-05-30 EP disclosed
US-7919617-B2 Cytokine inhibitors iTherX Pharmaceuticals Inc. (US) 2011-04-05 US disclosed
US-7919617-B2 Cytokine inhibitors iTherX Pharmaceuticals Inc. (US) 2011-04-05 US disclosed
US-7897599-B2 Cytokine inhibitors iTherX Pharmaceuticals Inc. (US) 2011-03-01 US disclosed
US-7897599-B2 Cytokine inhibitors iTherX Pharmaceuticals Inc. (US) 2011-03-01 US disclosed
US-20100273797-A1 ALPHA-KETOAMIDES AND DERIVATIVES THEREOF ITHERX PHARMACEUTICALS, INC. 2010-10-28 US disclosed
US-20100273797-A1 ALPHA-KETOAMIDES AND DERIVATIVES THEREOF ITHERX PHARMACEUTICALS, INC. 2010-10-28 US disclosed
US-20100273797-A1 ALPHA-KETOAMIDES AND DERIVATIVES THEREOF ITHERX PHARMACEUTICALS, INC. 2010-10-28 US disclosed
US-7749999-B2 Alpha-ketoamides and derivatives thereof ITHERX PHARMACEUTICALS, INC. (US) 2010-07-06 US disclosed
US-7749999-B2 Alpha-ketoamides and derivatives thereof ITHERX PHARMACEUTICALS, INC. (US) 2010-07-06 US disclosed
US-20100093734-A1 CYTOKINE INHIBITORS ITHERX PHARMACEUTICALS, INC. (US) 2010-04-15 US disclosed
US-20100093734-A1 CYTOKINE INHIBITORS ITHERX PHARMACEUTICALS, INC. (US) 2010-04-15 US disclosed
US-20100093735-A1 CYTOKINE INHIBITORS ITHERX PHARMACEUTICALS, INC. (US) 2010-04-15 US disclosed
US-20100093735-A1 CYTOKINE INHIBITORS ITHERX PHARMACEUTICALS, INC. (US) 2010-04-15 US disclosed
US-20050107399-A1 Cytokine inhibitors KEMIA, INC. 2005-05-19 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-20050107399-A1 Cytokine inhibitors TNF, IL1RN, IL1A ALDH1A1 1019/4885TDP1 4592/4885TSHR 3881/4885
US-20100093734-A1 CYTOKINE INHIBITORS TNF, IL1RN, IL1A ALDH1A1 1019/4885TDP1 4592/4885TSHR 3881/4885
US-20100273797-A1 ALPHA-KETOAMIDES AND DERIVATIVES THEREOF TNF, IL1A, IL1B ALDH1A1 611/4885TDP1 4014/4885TSHR 4535/4885
US-20100093735-A1 CYTOKINE INHIBITORS TNF, IL1RN, IL1A ALDH1A1 1019/4885TDP1 4592/4885TSHR 3881/4885

“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.