SCHEMBL8042824

SCHEMBL8042824

COc1ccc2nc(Sc3ncc([N+](=O)[O-])s3)[nH]c2c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2D6 P10635 15/20 0.51
CYP2C9 P11712 15/20 0.51
CYP2C19 P33261 15/20 0.51
CYP1A2 P05177 14/20 0.51
CYP2E1 P05181 14/20 0.51
CYP2C8 P10632 14/20 0.51
CYP2B6 P20813 14/20 0.51
CYP3A4 P08684 13/20 0.51
HTT P42858 3/20 0.49
MAPT P10636 2/20 0.49
LMNA P02545 1/20 0.49
MAPK8 P45983 1/20 0.48
MAPK9 P45984 1/20 0.48
MEN1 O00255 1/20 0.46
ALDH1A1 P00352 1/20 0.46
GAA P10253 1/20 0.46
KMT2A Q03164 1/20 0.46
SENP1 Q9P0U3 1/20 0.45
BRS3 P32247 1/20 0.45
NPC1 O15118 1/20 0.44

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
SCHEMBL8042820 0.92 MAPK8 (0.48) CYP2D6CYP2C9CYP2C19CYP1A2CYP2E1
SCHEMBL8044153 0.86 MAPT (0.51) CYP2D6CYP2C9CYP2C19CYP1A2CYP2E1
SCHEMBL8042712 0.81 HTT (0.42) HTTMAPTLMNAMAPK8MAPK9
SCHEMBL8042924 0.81 MAPT (0.52) HTTMAPTLMNAMAPK8MAPK9
SCHEMBL8044151 0.79 ALDH1A1 (0.44) CYP2D6CYP2C9CYP2C19CYP1A2HTT
SCHEMBL8042709 0.74 NPSR1 (0.42) HTTMAPTLMNAMAPK8MAPK9
SCHEMBL8044325 0.71 GUSB (0.47) HTTMAPTMAPK8MAPK9MEN1
SCHEMBL8044319 0.71 MAPT (0.45) HTTMAPTLMNAMAPK8MAPK9
SCHEMBL17153978 0.70 CYP2E1 (0.72) CYP2D6CYP2C9CYP2C19CYP1A2CYP2E1
SCHEMBL7672276 0.69 CYP2E1 (0.70) CYP2D6CYP2C9CYP2C19CYP1A2CYP2E1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6143765-A ENZYME IHIBITORS OF PROTEIN SUGEN, INC. (US) 2000-11-07 US disclosed
US-6080772-A 2-AMINOTHIAZOLE TRIAZOLE OR TETRAZOLE COMPOUND FOR REGULATING PROTEIN TYROSINE PHOSPHATASE ACTIVITY SUGEN, INC. (US) 2000-06-27 US disclosed
US-5883110-A ORGANIC MOLECULES CAPABLE OF INHIBITING PROTEIN TYROSINE PHOSPHATASE ACTIVITY, AND THE USE OF SUCH MOLECULES TO TREAT VARIOUS DISEASE STATES INCLUDING DIABETES MELLITUS, GLIOMA, MELANOMA, KAPOSI'S SARCOMA, HEMANGIOMA, OVARIAN CANCER, BREAST SUGEN, INC. (US) 1999-03-16 US disclosed
WO-1998027092-A1 THIAZOLE COMPOUNDS AND METHODS OF MODULATING SIGNAL TRANSDUCTION SUGEN, INC. (US) 1998-06-25 WO disclosed