SCHEMBL1600577

SCHEMBL1600577

CC(C)(C)c1cc([N+](=O)[O-])c(O)c(C(F)(F)F)c1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 5/20 0.57
ALDH1A1 P00352 6/20 0.45
CYP3A4 P08684 4/20 0.45
TSHR P16473 3/20 0.45
TDP1 Q9NUW8 3/20 0.45
HTT P42858 3/20 0.45
ALOX15 P16050 3/20 0.45
SMN1; SMN2 Q16637 2/20 0.45
MEN1 O00255 2/20 0.45
KMT2A Q03164 2/20 0.45
HPGD P15428 2/20 0.45
HIF1A Q16665 2/20 0.45
GALR3 O60755 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
TXNRD1 Q16881 1/20 0.45
TXNRD3 Q86VQ6 1/20 0.45
TXNRD2 Q9NNW7 1/20 0.45
TTR P02766 2/20 0.43
AR P10275 2/20 0.42
PGR P06401 1/20 0.42

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
SCHEMBL7021569 0.90 GPR35 (0.72) GPR35ALDH1A1CYP3A4TSHRTDP1
SCHEMBL10884469 0.88 CYP3A4 (0.58) GPR35ALDH1A1CYP3A4TSHRTDP1
SCHEMBL397532 0.88 GPR35 (0.62) GPR35ALDH1A1TSHRTDP1HTT
SCHEMBL690829 0.84 GPR35 (0.78) GPR35ALDH1A1TDP1HTTALOX15
SCHEMBL7766735 0.84 GPR35 (0.49) GPR35ALDH1A1CYP3A4TSHRTDP1
SCHEMBL11700763 0.81 CYP3A4 (0.51) GPR35ALDH1A1CYP3A4TSHRTDP1
SCHEMBL11700770 0.81 CYP3A4 (0.51) GPR35ALDH1A1CYP3A4TSHRTDP1
SCHEMBL1600086 0.80 GPR35 (0.65) GPR35ALDH1A1TDP1HTTALOX15
SCHEMBL27754643 0.79 GPR35 (0.51) GPR35ALDH1A1TDP1HTTALOX15
SCHEMBL1600630 0.78 ALDH1A1 (0.49) GPR35ALDH1A1CYP3A4TSHRTDP1

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 19 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
CN-102060806-A Cytokine inhibitors ITHERX PHARMACEUTICALS INC 2011-05-18 CN 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
EP-1670787-A4 CYTOKINE INHIBITORS KEMIA INC (US) 2009-04-22 EP disclosed
EP-1670787-A2 CYTOKINE INHIBITORS Kemia, INC. (US) 2006-06-21 EP disclosed
US-20050107399-A1 Cytokine inhibitors KEMIA, INC. 2005-05-19 US disclosed
WO-2005023761-A2 CYTOKINE INHIBITORS KEMIA, INC. (US) 2005-03-17 WO 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 GPR35 1850/4885ALDH1A1 1019/4885CYP3A4 4078/4885
US-20100093734-A1 CYTOKINE INHIBITORS TNF, IL1RN, IL1A GPR35 1850/4885ALDH1A1 1019/4885CYP3A4 4078/4885
US-20100273797-A1 ALPHA-KETOAMIDES AND DERIVATIVES THEREOF TNF, IL1A, IL1B GPR35 1612/4885ALDH1A1 611/4885CYP3A4 2686/4885
US-20100093735-A1 CYTOKINE INHIBITORS TNF, IL1RN, IL1A GPR35 1850/4885ALDH1A1 1019/4885CYP3A4 4078/4885

“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.