SCHEMBL25199087

SCHEMBL25199087

Cc1cc([N+](=O)[O-])cnc1N1CCC1

nearest known ligand 0.76

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HTT P42858 4/20 0.64
ALDH1A1 P00352 3/20 0.64
MAPK1 P28482 1/20 0.64
MAPT P10636 3/20 0.49
LMNA P02545 2/20 0.48
ALOX12 P18054 1/20 0.48
NPSR1 Q6W5P4 1/20 0.48
OPRK1 P41145 1/20 0.46
TRPV1 Q8NER1 2/20 0.45
MEN1 O00255 3/20 0.44
KMT2A Q03164 3/20 0.44
GAA P10253 2/20 0.43
CYP1A2 P05177 2/20 0.41
CYP2C9 P11712 2/20 0.41
CYP2C19 P33261 2/20 0.41
CYP2D6 P10635 1/20 0.40
DHODH Q02127 1/20 0.40

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
SCHEMBL3725533 0.97 HTT (0.68) HTTALDH1A1MAPK1MAPTLMNA
SCHEMBL801074 0.94 ALDH1A1 (0.59) HTTALDH1A1MAPK1MAPTLMNA
SCHEMBL907889 0.88 ALDH1A1 (0.54) HTTALDH1A1MAPK1MAPTTRPV1
SCHEMBL4752887 0.88 ALDH1A1 (0.54) HTTALDH1A1MAPK1LMNAOPRK1
Hydrochloric Acid SCHEMBL4753957 0.87 ALDH1A1 (0.52) HTTALDH1A1MAPK1LMNAOPRK1
Hydrochloric Acid SCHEMBL3174215 0.87 ALDH1A1 (0.52) HTTALDH1A1MAPK1MAPTTRPV1
SCHEMBL2145143 0.87 ALDH1A1 (0.56) HTTALDH1A1MAPK1MAPTLMNA
SCHEMBL16467021 0.84 ALDH1A1 (0.50) HTTALDH1A1MAPK1MAPTLMNA
SCHEMBL30413024 0.84 ALDH1A1 (0.50) HTTALDH1A1MAPK1MAPTLMNA
SCHEMBL27910271 0.84 ALDH1A1 (0.50) HTTALDH1A1MAPK1MAPTLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240148732-A1 TRICYCLIC COMPOUNDS USEFUL IN THE TREATMENT OF CANCER, AUTOIMMUNE AND INFLAMMATORY DISORDERS SCHRÖDINGER, INC. 2024-05-09 US disclosed
EP-4284804-A1 TRICYCLIC COMPOUNDS USEFUL IN THE TREATMENT OF CANCER, AUTOIMMUNE AND INFLAMMATORY DISORDERS Schrödinger, Inc. (US) 2023-12-06 EP disclosed
CN-117120442-A Tricyclic compounds useful for treating cancer, autoimmune disorders, and inflammatory disorders 薛定谔公司 2023-11-24 CN disclosed
WO-2022164789-A9 TRICYCLIC COMPOUNDS USEFUL IN THE TREATMENT OF CANCER, AUTOIMMUNE AND INFLAMMATORY DISORDERS SCHRÖDINGER, INC. (US) 2023-05-25 WO disclosed
WO-2022164789-A9 TRICYCLIC COMPOUNDS USEFUL IN THE TREATMENT OF CANCER, AUTOIMMUNE AND INFLAMMATORY DISORDERS SCHRÖDINGER, INC. (US) 2023-05-25 WO disclosed
WO-2022164789-A1 TRICYCLIC COMPOUNDS USEFUL IN THE TREATMENT OF CANCER, AUTOIMMUNE AND INFLAMMATORY DISODERS SCHRÖDINGER, INC. (US) 2022-08-04 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 (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-20240148732-A1 TRICYCLIC COMPOUNDS USEFUL IN THE TREATMENT OF CANCER, AUTOIMMUNE AND INFLAMMATORY DISORDERS MALT1, LITAF, IL2 HTT 3272/4885ALDH1A1 646/4885MAPK1 2714/4885

“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.