SCHEMBL3781413

SCHEMBL3781413

COC(=O)c1ccc(-c2ccccc2C(OC)OC)c([N+](=O)[O-])c1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 1/20 0.50
KMT2A Q03164 3/20 0.49
MEN1 O00255 2/20 0.49
RXFP1 Q9HBX9 1/20 0.46
ALDH1A1 P00352 4/20 0.45
POLB P06746 1/20 0.44
HPGD P15428 3/20 0.44
NPSR1 Q6W5P4 1/20 0.44
MAPT P10636 3/20 0.43
GAA P10253 1/20 0.43
AKR1C4 P17516 1/20 0.43
AKR1C3 P42330 1/20 0.43
AKR1C2 P52895 1/20 0.43
AKR1C1 Q04828 1/20 0.43
HTT P42858 1/20 0.43
LMNA P02545 2/20 0.42
KDM4E B2RXH2 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41

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
SCHEMBL13011077 0.89 VCAM1 (0.49) VCAM1KMT2AMEN1RXFP1ALDH1A1
SCHEMBL30863327 0.84 VCAM1 (0.66) VCAM1KMT2AMEN1ALDH1A1POLB
SCHEMBL4122879 0.83 VCAM1 (0.58) VCAM1KMT2AMEN1ALDH1A1POLB
SCHEMBL6405571 0.82 VCAM1 (0.54) VCAM1KMT2AMEN1RXFP1ALDH1A1
SCHEMBL2773008 0.82 VCAM1 (0.54) VCAM1KMT2AMEN1RXFP1ALDH1A1
SCHEMBL13011426 0.81 VCAM1 (0.53) VCAM1KMT2AMEN1RXFP1ALDH1A1
SCHEMBL4125942 0.80 VCAM1 (0.55) VCAM1KMT2AMEN1ALDH1A1POLB
SCHEMBL2484847 0.79 VCAM1 (0.57) VCAM1KMT2AMEN1ALDH1A1POLB
SCHEMBL13635141 0.79 VCAM1 (0.51) VCAM1KMT2AMEN1RXFP1ALDH1A1
SCHEMBL3775502 0.79 ERN1 (0.54) VCAM1KMT2AMEN1RXFP1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100324017-A1 ACYLGUANIDINE DERIVATIVE ASTELLAS PHARMA INC. (JP) 2010-12-23 US disclosed
US-20100324017-A1 ACYLGUANIDINE DERIVATIVE ASTELLAS PHARMA INC. (JP) 2010-12-23 US disclosed
EP-2119704-A1 ACYLGUANIDINE DERIVATIVE Astellas Pharma Inc. (JP) 2009-11-18 EP disclosed
EP-2119704-A1 ACYLGUANIDINE DERIVATIVE Astellas Pharma Inc. (JP) 2009-11-18 EP 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-20100324017-A1 ACYLGUANIDINE DERIVATIVE HTR5A, GRM5, HTR1E VCAM1 1246/4885KMT2A 1785/4885MEN1 4310/4885

“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.