SCHEMBL258588

SCHEMBL258588

CCOC(=N)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PRSS1 P07477 1/20 0.58
PRSS2 P07478 1/20 0.58
PRSS3 P35030 1/20 0.58
ALDH1A1 P00352 2/20 0.57
GAA P10253 1/20 0.56
CES2 O00748 1/20 0.56
CES1 P23141 1/20 0.56
TP53 P04637 1/20 0.54
MEN1 O00255 2/20 0.54
KMT2A Q03164 2/20 0.54
HTT P42858 1/20 0.54
ATM Q13315 1/20 0.53
TSHR P16473 3/20 0.53
ALOX12 P18054 1/20 0.51
ACHE P22303 1/20 0.50
GLO1 Q04760 1/20 0.50
LMNA P02545 1/20 0.49
CACNA1F O60840 1/20 0.49
ADORA3 P0DMS8 1/20 0.49
CACNA1D Q01668 1/20 0.49

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
Hydrochloric Acid SCHEMBL258587 0.98 PRSS1 (0.60) PRSS1PRSS2PRSS3ALDH1A1GAA
SCHEMBL3388760 0.84 NPC1 (0.62) ALDH1A1GAACES2CES1TP53
SCHEMBL3414390 0.84 PRSS1 (0.61) PRSS1PRSS2PRSS3ALDH1A1CES2
Hydrochloric Acid SCHEMBL6556328 0.84 NPC1 (0.54) PRSS1PRSS2PRSS3ALDH1A1GAA
Fluoride SCHEMBL27588568 0.83 NPC1 (0.61) ALDH1A1GAACES2CES1TP53
Hydrochloric Acid SCHEMBL29506783 0.83 NPC1 (0.61) ALDH1A1GAACES2CES1TP53
Ammonia Solution, Strong SCHEMBL9555537 0.83 NPC1 (0.61) ALDH1A1GAACES2CES1TP53
SCHEMBL15599678 0.82 MAPK1 (0.50) ALDH1A1GAACES1MEN1KMT2A
SCHEMBL16089345 0.82 MAPK1 (0.50) ALDH1A1GAACES1MEN1KMT2A
SCHEMBL9062780 0.82 CES2 (0.66) ALDH1A1GAACES2CES1TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8067586-B2 Fused heteroaryl derivatives ASTELLAS PHARMA INC. (JP) 2011-11-29 US disclosed
EP-1277738-B1 CONDENSED HETEROARYL DERIVATIVES ASTELLAS PHARMA INC (JP) 2011-03-30 EP disclosed
US-20100137584-A1 FUSED HETEROARYL DERIVATIVES HAYAKAWA MASAHIKO 2010-06-03 US disclosed
US-20100137585-A1 FUSED HETEROARYL DERIVATIVES HAYAKAWA MASAHIKO 2010-06-03 US disclosed
US-20070037805-A1 Fused heteroaryl derivatives HAYAKAWA MASAHIKO 2007-02-15 US disclosed
US-7173029-B2 Fused heteroaryl derivatives ASTELLAS PHARMA INC. (JP) 2007-02-06 US disclosed
US-7037915-B2 Fused heteroaryl derivatives ASTELLAS PHARMA INC. (JP) 2006-05-02 US disclosed
US-20060058321-A1 Fused heterolaryl derivatives HAYAKAWA MASAHIKO 2006-03-16 US disclosed
US-20050014771-A1 Fused heteroaryl derivatives ASTELLAS PHARMA INC. (JP) 2005-01-20 US disclosed
US-6838457-B2 Fused heteroaryl derivatives YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 2005-01-04 US disclosed
US-6770641-B2 Fused heteroaryl derivatives YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 2004-08-03 US disclosed
US-20040009978-A1 Fused heteroaryl derivatives ASTELLAS PHARMA INC. (JP) 2004-01-15 US disclosed
US-20030236271-A1 Fused heteroaryl derivatives ASTELLAS PHARMA INC. (JP) 2003-12-25 US disclosed
US-6608056-B1 Phosphatidylinositol 3-kinase inhibitors and carcinostatic agents YAMANOUCHI PHARMACEUTICAL CO., LTD (JP) 2003-08-19 US disclosed
US-6608053-B2 Phosphatidylinositol 3-kinase (PI3K) inhibitors/anticancer agents such as N-(2-(3-benzenesulfonylaminophenyl)-4-morphoniloquinazolin-6-yl)acetamide YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 2003-08-19 US disclosed
EP-1277738-A1 CONDENSED HETEROARYL DERIVATIVES YAMANOUCHI PHARMACEUTICAL CO. LTD. (JP) 2003-01-22 EP disclosed
US-20020151544-A1 Fused heteroaryl derivatives ASTELLAS PHARMA INC. (JP) 2002-10-17 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 (8 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-20030236271-A1 Fused heteroaryl derivatives PIK3CD, PIK3R3, PIK3C2A PRSS1 2209/4885PRSS2 3561/4885PRSS3 2999/4885
US-20040009978-A1 Fused heteroaryl derivatives PIK3CD, PIK3R3, PIK3C2A PRSS1 2209/4885PRSS2 3561/4885PRSS3 2999/4885
US-20100137584-A1 FUSED HETEROARYL DERIVATIVES PIK3CD, PIK3R3, PIK3C2A PRSS1 2209/4885PRSS2 3561/4885PRSS3 2999/4885
US-20060058321-A1 Fused heterolaryl derivatives PIK3CD, PIK3C2A, PIK3R1 PRSS1 2370/4885PRSS2 3763/4885PRSS3 3555/4885
US-20070037805-A1 Fused heteroaryl derivatives PIK3CD, PIK3R3, PIK3C2A PRSS1 2209/4885PRSS2 3561/4885PRSS3 2999/4885
US-20100137585-A1 FUSED HETEROARYL DERIVATIVES PIK3CD, PIK3R3, PIK3C2A PRSS1 2209/4885PRSS2 3561/4885PRSS3 2999/4885
US-20020151544-A1 Fused heteroaryl derivatives PIK3CD, PIK3R3, PIK3C2A PRSS1 2209/4885PRSS2 3561/4885PRSS3 2999/4885
US-20050014771-A1 Fused heteroaryl derivatives PIK3CD, PIK3R3, PIK3C2A PRSS1 2209/4885PRSS2 3561/4885PRSS3 2999/4885

“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.