SCHEMBL926448

SCHEMBL926448

N#CSc1cc([N+](=O)[O-])ccc1Cl

nearest known ligand 0.58

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 2/20 0.58
HSD17B10 Q99714 1/20 0.55
MAPT P10636 1/20 0.46
PDE7A Q13946 8/20 0.45
PDE4B Q07343 1/20 0.43
PDE4D Q08499 1/20 0.43
PDE7B Q9NP56 1/20 0.43
TXNRD1 Q16881 1/20 0.42
TXNRD3 Q86VQ6 1/20 0.42
TXNRD2 Q9NNW7 1/20 0.42
KMT2A Q03164 2/20 0.41
TDP1 Q9NUW8 3/20 0.41
ALDH1A1 P00352 2/20 0.41
LMNA P02545 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
SCHEMBL28317675 0.81 TXNRD1 (0.51) VCAM1HSD17B10MAPTTXNRD1TXNRD3
SCHEMBL11673035 0.81 TDP1 (0.55) VCAM1MAPTPDE7ATXNRD1TXNRD3
SCHEMBL5024770 0.80 HSD17B10 (0.64) VCAM1HSD17B10PDE7APDE4BPDE4D
SCHEMBL30388476 0.80 HSD17B10 (0.64) VCAM1HSD17B10PDE7APDE4BPDE4D
SCHEMBL466008 0.78 TXNRD1 (0.66) MAPTTXNRD1TXNRD3TXNRD2KMT2A
SCHEMBL29350780 0.78 TXNRD1 (0.66) MAPTTXNRD1TXNRD3TXNRD2KMT2A
SCHEMBL11526594 0.78 VCAM1 (0.44) VCAM1HSD17B10MAPTPDE7APDE4B
SCHEMBL5024771 0.77 HSD17B10 (0.60) VCAM1HSD17B10PDE7APDE4BPDE4D
SCHEMBL927819 0.77 HSD17B10 (0.60) VCAM1HSD17B10PDE7APDE4BPDE4D
SCHEMBL19625104 0.77 HSD17B10 (0.60) VCAM1HSD17B10PDE7APDE4BPDE4D

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-20110028676-A1 Molecular Actuators, and Methods of Use Thereof MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2011-02-03 US disclosed
US-20110028676-A1 Molecular Actuators, and Methods of Use Thereof MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2011-02-03 US disclosed
US-20110028676-A1 Molecular Actuators, and Methods of Use Thereof MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2011-02-03 US disclosed
US-7875609-B2 3-(4-chlorophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea; treatment of the cancer of the parathyroid and the digestive tract; osteoporosis, osteopaenia and Paget's disease, rheumatoid arthritis and osteoarthritis GALAPAGOS SASU (FR) 2011-01-25 US disclosed
US-7875609-B2 3-(4-chlorophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea; treatment of the cancer of the parathyroid and the digestive tract; osteoporosis, osteopaenia and Paget's disease, rheumatoid arthritis and osteoarthritis GALAPAGOS SASU (FR) 2011-01-25 US disclosed
US-7658868-B2 Class of molecular actuators where bulk actuation mechanisms such as ion intercalation are enhanced by controllable single molecule conformational rearrangements offers promise in exhibiting large active strains at moderate stresses MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2010-02-09 US disclosed
US-7658868-B2 Class of molecular actuators where bulk actuation mechanisms such as ion intercalation are enhanced by controllable single molecule conformational rearrangements offers promise in exhibiting large active strains at moderate stresses MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2010-02-09 US disclosed
US-7658868-B2 Class of molecular actuators where bulk actuation mechanisms such as ion intercalation are enhanced by controllable single molecule conformational rearrangements offers promise in exhibiting large active strains at moderate stresses MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2010-02-09 US disclosed
EP-1965805-B1 UREA DERIVATIVES USEFUL AS CALCIUM RECEPTOR MODULATORS GALAPAGOS SAS (FR) 2009-12-02 EP disclosed
US-20070215839-A1 Molecular actuators, and methods of use thereof MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2007-09-20 US disclosed
US-20070215839-A1 Molecular actuators, and methods of use thereof MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2007-09-20 US disclosed
US-20070215839-A1 Molecular actuators, and methods of use thereof MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2007-09-20 US disclosed
US-20070179134-A1 Urea derivatives, processes for their preparation, their use as medicaments, and pharmaceutical compositions containing them PROSKELIA SAS. (FR) 2007-08-02 US disclosed
US-20070179134-A1 Urea derivatives, processes for their preparation, their use as medicaments, and pharmaceutical compositions containing them PROSKELIA SAS. (FR) 2007-08-02 US disclosed
US-7138075-B2 Molecular actuators, and methods of use thereof MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2006-11-21 US disclosed
US-20040007695-A1 Molecular actuators, and methods of use thereof MASSACHUSETTS INSTITUTE OF TECHNOLOGY 2004-01-15 US disclosed
WO-2003101955-A2 MOLECULAR ACTUATORS, AND METHODS OF USE THEREOF MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2003-12-11 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 (2 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-20070215839-A1 Molecular actuators, and methods of use thereof NOD2, PIEZO1, TPR VCAM1 2836/4885HSD17B10 4759/4885MAPT 3809/4885
US-20070179134-A1 Urea derivatives, processes for their preparation, their use as medicaments, and pharmaceutical compositions containing them UTS2R, CACNA1A, CACNA1E VCAM1 4651/4885HSD17B10 4602/4885MAPT 1884/4885

“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.