SCHEMBL21097197

SCHEMBL21097197

O=C(OCc1cccc(F)c1)Oc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.58
HCAR2 Q8TDS4 1/20 0.46
NR4A2 P43354 1/20 0.46
MAOB P27338 4/20 0.45
PARP10 Q53GL7 1/20 0.45
MAPT P10636 1/20 0.45
MAOA P21397 2/20 0.44
KDM4E B2RXH2 1/20 0.44
GAA P10253 1/20 0.44
STAT1 P42224 1/20 0.44
RAB9A P51151 1/20 0.44
MMP1 P03956 1/20 0.43
MMP2 P08253 1/20 0.43
MMP9 P14780 1/20 0.43
MMP12 P39900 1/20 0.43
HTT P42858 1/20 0.43
IDO1 P14902 1/20 0.43
BCL9 O00512 1/20 0.43
CTNNB1 P35222 1/20 0.43
ENPP2 Q13822 1/20 0.43

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
SCHEMBL29702445 1.00 HTR2A (0.58) HTR2AHCAR2NR4A2MAOBPARP10
SCHEMBL31413357 0.88 HTR2A (0.62) HTR2AMAOBMAPTGAARAB9A
SCHEMBL6400861 0.85 HTR2A (0.61) HTR2AMAOBMAPTMAOAGAA
SCHEMBL27346757 0.85 HTR2A (0.58) HTR2AMAOBMAPTMAOARAB9A
SCHEMBL1976715 0.85 HTR2A (0.58) HTR2AHCAR2MAOBMAPTMAOA
SCHEMBL13736970 0.85 HTR2A (0.58) HTR2AHCAR2MAOBPARP10MAPT
SCHEMBL6648196 0.84 HTR2A (0.70) HTR2AMAOBMAPTGAARAB9A
SCHEMBL1714950 0.84 HTR2A (0.70) HTR2AMAPTRAB9AHTTBCL9
SCHEMBL29586815 0.84 HTR2A (0.60) HTR2AMAOBMAPTMAOAGAA
SCHEMBL5827968 0.82 HTR2A (0.80) HTR2AMAOBGAARAB9AHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230339884-A1 Triazole N-Linked Carbamoyl Cyclohexyl Acids as LPA Antagonists BRISTOL MYERS SQUIBB CO (US) 2023-10-26 US disclosed
US-11697646-B2 Triazole N-linked carbamoyl cyclohexyl acids as LPA antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2023-07-11 US disclosed
US-11697646-B2 Triazole N-linked carbamoyl cyclohexyl acids as LPA antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2023-07-11 US disclosed
US-11639353-B2 Cyclobutanes- and azetidine-containing mono and spirocyclic compounds as αV integrin inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2023-05-02 US disclosed
EP-4011875-A1 TRIAZOLE N-LINKED CARBAMOYL CYCLOHEXYL ACIDS AS LPA ANTAGONISTS Bristol-Myers Squibb Company (US) 2022-06-15 EP disclosed
EP-3710438-B1 TRIAZOLE N-LINKED CARBAMOYL CYCLOHEXYL ACIDS AS LPA ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2021-10-20 EP disclosed
US-11008300-B2 Triazole n-linked carbamoyl cyclohexyl acids as LPA antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2021-05-18 US disclosed
US-10662172-B2 Triazole N-linked carbamoyl cyclohexyl acids as LPA antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2020-05-26 US disclosed
US-20200148665-A1 TRIAZOLE N-LINKED CARBAMOYL CYCLOHEXYL ACIDS AS LPA ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2020-05-14 US disclosed
US-20190185446-A1 TRIAZOLE N-LINKED CARBAMOYL CYCLOHEXYL ACIDS AS LPA ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY 2019-06-20 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 (7 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-20190185446-A1 TRIAZOLE N-LINKED CARBAMOYL CYCLOHEXYL ACIDS AS LPA ANTAGONISTS LPAR3, LPAR1, LPAR2 HTR2A 1343/4885HCAR2 38/4885NR4A2 1483/4885
US-10662172-B2 Triazole N-linked carbamoyl cyclohexyl acids as LPA antagonists LPAR3, LPAR1, LPAR2 HTR2A 1343/4885HCAR2 38/4885NR4A2 1483/4885
US-11639353-B2 Cyclobutanes- and azetidine-containing mono and spirocyclic compounds as αV integrin inhibitors ITGB1, ITGB2, ITGA1 HTR2A 2433/4885HCAR2 2625/4885NR4A2 378/4885
US-20200148665-A1 TRIAZOLE N-LINKED CARBAMOYL CYCLOHEXYL ACIDS AS LPA ANTAGONISTS LPAR3, LPAR1, LPAR2 HTR2A 1343/4885HCAR2 38/4885NR4A2 1483/4885
US-11697646-B2 Triazole N-linked carbamoyl cyclohexyl acids as LPA antagonists LPAR3, LPAR1, LPAR2 HTR2A 1343/4885HCAR2 38/4885NR4A2 1483/4885
US-20230339884-A1 Triazole N-Linked Carbamoyl Cyclohexyl Acids as LPA Antagonists LPAR3, LPAR1, LPAR2 HTR2A 1343/4885HCAR2 38/4885NR4A2 1483/4885
US-11008300-B2 Triazole n-linked carbamoyl cyclohexyl acids as LPA antagonists LPAR3, LPAR1, LPAR2 HTR2A 1343/4885HCAR2 38/4885NR4A2 1483/4885

“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.