SCHEMBL17986206

SCHEMBL17986206

CC(=O)Oc1cc(CO[N+](=O)[O-])ccc1Cc1cccc(C(=O)O)c1

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TMEM97 Q5BJF2 1/20 0.43
MRGPRX4 Q96LA9 14/20 0.42
SMN1; SMN2 Q16637 4/20 0.42
PKM P14618 3/20 0.42
RAB9A P51151 3/20 0.42
NPC1 O15118 2/20 0.42
KDM4E B2RXH2 1/20 0.42
USP2 O75604 1/20 0.42
NSD2 O96028 1/20 0.42
ALDH1A1 P00352 1/20 0.42
LMNA P02545 1/20 0.42
POLB P06746 1/20 0.42
HSP90AA1 P07900 1/20 0.42
MAPT P10636 1/20 0.42
THRB P10828 1/20 0.42
APEX1 P27695 1/20 0.42
MAPK1 P28482 1/20 0.42
RECQL P46063 1/20 0.42
BLM P54132 1/20 0.42
KLF5 Q13887 1/20 0.42

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
SCHEMBL17986280 0.89 TSHR (0.42) PKMRAB9AKDM4EALDH1A1MAPT
Aspirin SCHEMBL4160555 0.83 PTGS2 (0.53) TMEM97MRGPRX4SMN1; SMN2PKMRAB9A
Aspirin SCHEMBL4160561 0.83 PTGS2 (0.53) TMEM97MRGPRX4SMN1; SMN2PKMRAB9A
SCHEMBL220610 0.81 TMEM97 (0.57) TMEM97MRGPRX4SMN1; SMN2PKMRAB9A
Benzene SCHEMBL16599421 0.78 KDM4E (0.51) PKMKDM4EUSP2ALDH1A1LMNA
SCHEMBL6400514 0.77 KDM4E (0.52) RAB9AKDM4EUSP2ALDH1A1LMNA
SCHEMBL16599401 0.76 PTGS2 (0.45) SMN1; SMN2RAB9AKDM4EALDH1A1LMNA
SCHEMBL12861015 0.75 MAOB (0.58) TMEM97MRGPRX4ALDH1A1
SCHEMBL6401897 0.74 CFD (0.65) MRGPRX4RAB9AKDM4EUSP2ALDH1A1
SCHEMBL4160557 0.73 PTGS2 (0.55) TMEM97MRGPRX4SMN1; SMN2RAB9ANPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10793509-B2 Compounds useful in the treatment of neoplastic diseases UNIVERSITÄT ZU KOLN (DE) 2020-10-06 US disclosed
US-20160237023-A1 COMPOUNDS USEFUL IN THE TREATMENT OF NEOPLASTIC DISEASES UNIVERSITÄT ZU KÖLN (DE) 2016-08-18 US 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-20160237023-A1 COMPOUNDS USEFUL IN THE TREATMENT OF NEOPLASTIC DISEASES APC, BRCA1, VHL TMEM97 3528/4885MRGPRX4 2750/4885SMN1; SMN2 346/4885
US-10793509-B2 Compounds useful in the treatment of neoplastic diseases APC, BRCA1, VHL TMEM97 3528/4885MRGPRX4 2750/4885SMN1; SMN2 346/4885

“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.