SCHEMBL21162020

SCHEMBL21162020

CC(=O)NC1(c2ccc([N+](=O)[O-])cc2)CC1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 2/20 0.47
NPC1 O15118 2/20 0.47
MAPT P10636 4/20 0.46
NPSR1 Q6W5P4 2/20 0.46
HTR1E P28566 1/20 0.46
S1PR3 Q99500 1/20 0.46
CYP1A2 P05177 2/20 0.45
GAA P10253 1/20 0.45
KMT2A Q03164 6/20 0.44
POLB P06746 1/20 0.43
MEN1 O00255 5/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42
ALDH1A1 P00352 4/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
GLA P06280 1/20 0.42
LMNA P02545 1/20 0.42
CES1 P23141 1/20 0.42
KDM4E B2RXH2 1/20 0.41
CYP3A4 P08684 1/20 0.41

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
SCHEMBL20476242 0.85 NPSR1 (0.47) MAPK1MAPTNPSR1HTR1ES1PR3
Hydrochloric Acid SCHEMBL5201481 0.84 NPSR1 (0.40) MAPK1NPC1MAPTNPSR1HTR1E
SCHEMBL21162018 0.84 MAPT (0.44) MAPK1MAPTNPSR1HTR1ES1PR3
SCHEMBL17109521 0.82 MEN1 (0.47) MAPK1MAPTNPSR1HTR1ES1PR3
SCHEMBL4093183 0.80 MAPT (0.45) MAPK1NPC1MAPTNPSR1HTR1E
SCHEMBL20898458 0.79 NPSR1 (0.48) MAPK1MAPTNPSR1HTR1ES1PR3
SCHEMBL15524658 0.79 MAPT (0.45) MAPK1MAPTNPSR1HTR1ES1PR3
SCHEMBL2815591 0.79 MAPT (0.48) MAPK1MAPTNPSR1HTR1ES1PR3
SCHEMBL8354032 0.78 POLB (0.48) MAPK1GAAPOLBCYP2C19ALDH1A1
SCHEMBL21162019 0.76 POLB (0.47) MAPTGAAPOLBCYP2C19ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10336762-B2 Pyrrolo[1,2-b]pyridazine derivatives GILEAD SCIENCES, INC. (US) 2019-07-02 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 (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-10336762-B2 Pyrrolo[1,2-b]pyridazine derivatives SDHB, CYP4F2, CYP1B1 MAPK1 1817/4885NPC1 3103/4885MAPT 1424/4885

“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.