SCHEMBL4122879

SCHEMBL4122879

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

nearest known ligand 0.61

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 1/20 0.58
HPGD P15428 3/20 0.50
KMT2A Q03164 2/20 0.50
ALDH1A1 P00352 2/20 0.50
NPSR1 Q6W5P4 1/20 0.50
MEN1 O00255 1/20 0.50
PKM P14618 1/20 0.49
PDK1 Q15118 1/20 0.49
LMNA P02545 1/20 0.48
ERN1 O75460 1/20 0.45
POLB P06746 2/20 0.45
AR P10275 1/20 0.45
PELP1 Q8IZL8 1/20 0.45
MAPT P10636 1/20 0.44
KDM4E B2RXH2 1/20 0.44

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
SCHEMBL4125942 0.88 VCAM1 (0.55) VCAM1HPGDKMT2AALDH1A1NPSR1
SCHEMBL8474404 0.87 PDK1 (0.65) VCAM1HPGDKMT2AALDH1A1NPSR1
SCHEMBL30635851 0.84 ALDH1A1 (0.62) VCAM1HPGDKMT2AALDH1A1NPSR1
SCHEMBL18148190 0.84 VCAM1 (0.57) VCAM1HPGDKMT2AALDH1A1NPSR1
SCHEMBL12138038 0.84 ALDH1A1 (0.62) VCAM1HPGDKMT2AALDH1A1NPSR1
SCHEMBL28548226 0.83 VCAM1 (0.53) VCAM1HPGDKMT2AALDH1A1NPSR1
SCHEMBL3781413 0.83 VCAM1 (0.50) VCAM1HPGDKMT2AALDH1A1NPSR1
SCHEMBL21932200 0.83 VCAM1 (0.56) VCAM1HPGDKMT2AALDH1A1NPSR1
SCHEMBL2949996 0.82 VCAM1 (0.54) VCAM1HPGDKMT2AALDH1A1NPSR1
SCHEMBL5734347 0.81 VCAM1 (0.68) VCAM1HPGDKMT2AALDH1A1NPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7511145-B2 Bicyclic heteroaryl derivatives GENELABS TECHNOLOGIES, INC. (US) 2009-03-31 US disclosed
US-20090081165-A1 BICYCLIC HETEROARYL DERIVATIVES GENELABS TECHNOLOGIES, INC. 2009-03-26 US disclosed
EP-1651631-A1 BICYCLIC IMIDAZOL DERIVATIVES AGAINST FLAVIVIRIDAE GENELABS TECHNOLOGIES, INC. (US) 2006-05-03 EP disclosed
US-20050187390-A1 Bicyclic heteroaryl derivatives GENELABS TECHNOLOGIES, INC. 2005-08-25 US disclosed
WO-2005012288-A1 BICYCLIC IMIDAZOL DERIVATIVES AGAINST FLAVIVIRIDAE GENELABS TECHNOLOGIES, INC (US) 2005-02-10 WO disclosed
EP-1501830-A1 7-ARYL-3,9-DIAZABICYCLO[3.3.1]NON-6-ENE DERIVATIVES AND THEIR USE AS RENIN INHIBITORS IN THE TREATMENT OF HYPERTENSION, CARDIOVASCULAR OR RENAL DISEASES Actelion Pharmaceuticals Ltd. (CH) 2005-02-02 EP disclosed
WO-2003093267-A1 7-ARYL-3,9-DIAZABICYCLO(3.3.1)NON-6-ENE DERIVATIVES AND THEIR USE AS RENIN INHIBITORS IN THE TREATMENT OF HYPERTENSION, CARDIOVASCULAR OR RENAL DISEASES ACTELION PHARMACEUTICALS LTD (CH) 2003-11-13 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-20090081165-A1 BICYCLIC HETEROARYL DERIVATIVES HAVCR2, MAVS, ZC3HAV1 VCAM1 3026/4885HPGD 3746/4885KMT2A 2410/4885
US-20050187390-A1 Bicyclic heteroaryl derivatives HAVCR2, MAVS, ZC3HAV1 VCAM1 3026/4885HPGD 3746/4885KMT2A 2410/4885

“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.