SCHEMBL8129502

SCHEMBL8129502

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

nearest known ligand 0.63

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 1/20 0.63
HPGD P15428 3/20 0.61
ALDH1A1 P00352 2/20 0.61
NPSR1 Q6W5P4 2/20 0.61
CHEK1 O14757 1/20 0.49
LMNA P02545 1/20 0.49
KMT2A Q03164 2/20 0.48
USP10 Q14694 1/20 0.48
MEN1 O00255 1/20 0.48
PKM P14618 1/20 0.47
NOTUM Q6P988 1/20 0.47
ERN1 O75460 1/20 0.46
HSP90AA1 P07900 1/20 0.46

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
SCHEMBL20690298 0.88 VCAM1 (0.59) VCAM1HPGDALDH1A1NPSR1LMNA
SCHEMBL20594866 0.87 VCAM1 (0.59) VCAM1HPGDALDH1A1NPSR1LMNA
SCHEMBL13529954 0.87 NOTUM (0.60) VCAM1HPGDALDH1A1NPSR1LMNA
SCHEMBL3855174 0.83 CASP6 (0.64) LMNAKMT2AMEN1
SCHEMBL12326836 0.83 MAPT (0.51) VCAM1ALDH1A1CHEK1LMNAKMT2A
SCHEMBL5734347 0.82 VCAM1 (0.68) VCAM1HPGDALDH1A1NPSR1LMNA
SCHEMBL30792131 0.82 VCAM1 (0.52) VCAM1HPGDALDH1A1NPSR1LMNA
SCHEMBL8149078 0.82 CHEK1 (0.55) VCAM1HPGDALDH1A1NPSR1CHEK1
SCHEMBL30409276 0.82 VCAM1 (0.53) VCAM1HPGDALDH1A1NPSR1LMNA
SCHEMBL11378677 0.81 VCAM1 (0.62) VCAM1HPGDALDH1A1NPSR1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11655203-B2 Nitration ETH ZURICH (CH) 2023-05-23 US disclosed
US-11655203-B2 Nitration ETH ZURICH (CH) 2023-05-23 US disclosed
US-20220009875-A1 NITRATION ETH ZURICH (CH) 2022-01-13 US disclosed
CN-113302186-A Nitration 瑞士苏黎世联邦理工学院 2021-08-24 CN disclosed
EP-3717464-B1 NITRATION ETH ZUERICH (CH) 2021-06-16 EP disclosed
EP-3717464-A1 NITRATION ETH Zurich (CH) 2020-10-07 EP disclosed
US-20190290784-A1 LUCIFERIN DERIVATIVES FROM BICYCLIC REACTANTS AND AMINOTHIOL DERIVATIVES AND METHODS OF USE THEREOF UNIV CALIFORNIA (US) 2019-09-26 US disclosed
US-10328161-B2 Luciferin derivatives from bicyclic reactants and aminothiol derivatives and methods of use thereof THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2019-06-25 US disclosed
EP-0763524-B1 Urea and amide derivatives having ACAT inhibitory activity, their preparation and their therapeutic and prophylactic use SANKYO CO (JP) 2000-08-23 EP disclosed
US-6040339-A TREATMENT AND PROPHYLAXIS OF HYPERCHOLESTEREMIA OR ARTERIOSCLEROSIS IN A MAMMAL SANKYO COMPANY, LIMITED (JP) 2000-03-21 US disclosed
US-5880147-A Amide derivatives having ACAT inhibitory activity, their preparation and their therapeutic and prohylactic use SANKYO COMPANY, LIMITED (JP) 1999-03-09 US disclosed
EP-0763524-A1 Urea and amide derivatives having ACAT inhibitory activity, their preparation and their therapeutic and prophylactic use SANKYO COMPANY LIMITED (JP) 1997-03-19 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 (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-20220009875-A1 NITRATION NOS1, NOS2, NOS3 VCAM1 3794/4885HPGD 464/4885ALDH1A1 2335/4885
US-10328161-B2 Luciferin derivatives from bicyclic reactants and aminothiol derivatives and methods of use thereof GFPT1, QPCT, GLB1 VCAM1 3977/4885HPGD 1078/4885ALDH1A1 3234/4885
US-20190290784-A1 LUCIFERIN DERIVATIVES FROM BICYCLIC REACTANTS AND AMINOTHIOL DERIVATIVES AND METHODS OF USE THEREOF GFPT1, QPCT, GLB1 VCAM1 3977/4885HPGD 1078/4885ALDH1A1 3234/4885
US-11655203-B2 Nitration NOS1, NOS2, NOS3 VCAM1 3794/4885HPGD 464/4885ALDH1A1 2335/4885

“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.