SCHEMBL44816

SCHEMBL44816

Cc1c(C#N)cc([N+](=O)[O-])cc1C(=O)O

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 2/20 0.47
XDH P47989 1/20 0.45
ALDH1A1 P00352 4/20 0.44
MAPT P10636 3/20 0.44
LMNA P02545 2/20 0.42
TP53 P04637 1/20 0.41
HTT P42858 1/20 0.41
RECQL P46063 1/20 0.41
GLA P06280 1/20 0.41
TSHR P16473 2/20 0.41
CYP3A4 P08684 1/20 0.41
ALOX15 P16050 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
MAPK1 P28482 1/20 0.40
AKR1B1 P15121 1/20 0.40
GRIN2D O15399 1/20 0.40
GRIN3B O60391 1/20 0.40
GRIN1 Q05586 1/20 0.40
GRIN2A Q12879 1/20 0.40
GRIN2B Q13224 1/20 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
SCHEMBL623566 0.83 ALDH1A1 (0.54) ALDH1A1MAPTLMNATP53HTT
SCHEMBL11939746 0.83 VCAM1 (0.61) VCAM1XDHALDH1A1LMNAHTT
SCHEMBL11730279 0.83 VCAM1 (0.49) VCAM1XDHALDH1A1MAPTLMNA
SCHEMBL11730155 0.81 PKM (0.47) VCAM1XDHALDH1A1MAPTLMNA
SCHEMBL30406917 0.78 ALDH1A1 (0.50) ALDH1A1MAPTTP53HTTTSHR
SCHEMBL14162639 0.78 VCAM1 (0.55) VCAM1XDHALDH1A1LMNAHTT
SCHEMBL89086 0.78 ALDH1A1 (0.50) ALDH1A1MAPTTP53HTTTSHR
SCHEMBL21051836 0.78 ALDH1A1 (0.58) VCAM1ALDH1A1MAPTLMNATP53
SCHEMBL394667 0.77 TSHR (0.57) ALDH1A1MAPTLMNATP53HTT
SCHEMBL29666289 0.77 VCAM1 (0.53) VCAM1XDHALDH1A1MAPTLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2214669-B1 CYTOKINE INHIBITORS HUTCHISON MEDIPHARMA ENTPR LTD (BS) 2015-04-01 EP disclosed
WO-2011137587-A1 CYTOKINE INHIBITORS HUTCHISON MEDIPHARMA LIMITED (CN) 2011-11-10 WO disclosed
US-7868001-B2 Cytokine inhibitors HUTCHISON MEDIPHARMA ENTERPRISES LIMITED (BS) 2011-01-11 US disclosed
EP-2214669-A1 CYTOKINE INHIBITORS Hutchison Medipharma Enterprises Limited (BS) 2010-08-11 EP disclosed
US-20090118292-A1 such as 2-(3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)imidazo[1,2-b]pyridazine, used for decreasing the levels of tumor necrosis factors or interleukines; treatment of inflammation, autoimmune diseases, diabetes, atherosclerosis and cancer HUTCHISON MEDIPHARMA ENTERPRISES LIMITED (CN) 2009-05-07 US disclosed
WO-2009059162-A1 CYTOKINE INHIBITORS HUTCHISON MEDIPHARMA ENTERPRISES LIMITED (BS) 2009-05-07 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 (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-20090118292-A1 such as 2-(3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)imidazo[1,2-b]pyridazine, used for decreasing the levels of tumor necrosis factors or interleukines; treatment of inflammation, autoimmune diseases, diabetes, atherosclerosis and cancer IL1B, IL1A, IL17A VCAM1 194/4885XDH 816/4885ALDH1A1 391/4885

“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.