SCHEMBL4035324

SCHEMBL4035324

CCC(C)OC(=O)C(C(=O)O)c1ncccc1[N+](=O)[O-]

nearest known ligand 0.60

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 9/20 0.60
MAPT P10636 6/20 0.41
NPC1 O15118 3/20 0.41
RAB9A P51151 2/20 0.41
MAPK1 P28482 2/20 0.41
NFKB1 P19838 1/20 0.41
NFKB2 Q00653 1/20 0.41
RELA Q04206 1/20 0.41
LMNA P02545 3/20 0.38
FFAR1 O14842 1/20 0.37
MEN1 O00255 3/20 0.37
KMT2A Q03164 3/20 0.37
L3MBTL1 Q9Y468 3/20 0.36
KDM4E B2RXH2 2/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
PKM P14618 1/20 0.36
HTT P42858 1/20 0.36
CTSB P07858 1/20 0.36

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
SCHEMBL29596733 0.85 ALDH1A1 (0.70) ALDH1A1MAPTNPC1RAB9AMAPK1
SCHEMBL2012769 0.83 ALDH1A1 (0.87) ALDH1A1MAPTNPC1RAB9AMAPK1
SCHEMBL5787453 0.81 ALDH1A1 (0.68) ALDH1A1MAPTNPC1RAB9ALMNA
SCHEMBL5787444 0.81 ALDH1A1 (0.68) ALDH1A1MAPTNPC1RAB9ALMNA
SCHEMBL17476583 0.81 MAPT (0.40) ALDH1A1MAPTNPC1RAB9AKMT2A
SCHEMBL6642988 0.81 MAPT (0.47) ALDH1A1MAPTL3MBTL1HTT
SCHEMBL6645257 0.81 SMN1; SMN2 (0.41) ALDH1A1MAPTNPC1RAB9AMAPK1
SCHEMBL4617811 0.80 ALDH1A1 (0.36) ALDH1A1MAPTNPC1RAB9ALMNA
SCHEMBL15142139 0.80 ALDH1A1 (0.36) ALDH1A1MAPTMAPK1LMNAMEN1
SCHEMBL1269180 0.79 ALDH1A1 (0.80) ALDH1A1MAPTNPC1RAB9AMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7626027-B2 Substituted 1H-pyrrolo[2,3-c]pyridine-2-carboxamides and related analogs as inhibitors of casein kinase Iε AVENTIS PHARMACEUTICALS INC (US) 2009-12-01 US disclosed
EP-1747220-B1 SUBSTITUTED 1H-PYRROLO[3,2-B, 3,2-C, AND 2,3-C]PYRIDINE-2-CARBOXAMIDES AND RELATED ANALOGS AS INHIBITORS OF CASEIN KINASE I EPSILON AVENTIS PHARMA INC (US) 2009-04-15 EP disclosed
US-20080200496-A1 SUBSTITUTED 1H-PYRROLO[3,2-b, 3,2-c, and 2,3-c]PYRIDINE-2-CARBOXAMIDES AND RELATED ANALOGS AS INHIBITORS OF CASEIN KINASE Ie AVENTIS PHARMACEUTICALS INC. (US) 2008-08-21 US disclosed
US-7402672-B2 Substituted 1H-pyrrolo[3,2-b, 3,2-c, and 2,3-c]pyridine-2-carboxamides and related analogs as inhibitors of casein kinase lepsilon AVENTIS PHARMACEUTICALS INC. (US) 2008-07-22 US disclosed
EP-1747220-A1 SUBSTITUTED 1H-PYRROLO 3,2-B, 3,2-C, AND 2,3-C¨PYRIDINE-2-CARBOXAMIDES AND RELATED ANALOGS AS INHIBITORS OF CASEIN KINASE I EPSILON Aventis Pharmaceuticals Inc. (US) 2007-01-31 EP disclosed
WO-2005061498-A1 SUBSTITUTED 1H-PYRROLO[3,2-B, 3,2-C, AND 2,3-C]PYRIDINE-2-CARBOXAMIDES AND RELATED ANALOGS AS INHIBITORS OF CASEIN KINASE I EPSILON AVENTIS PHARMACEUTICALS INC. (US) 2005-07-07 WO disclosed
US-20050131012-A1 Substituted 1H-pyrrolo[3,2-b, 3,2-c, and 2,3-c]pyridine-2-carboxamides and related analogs as inhibitors of casein kinase lepsilon AVENTIS PHARMACEUTICALS INC. (US) 2005-06-16 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 (2 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-20080200496-A1 SUBSTITUTED 1H-PYRROLO[3,2-b, 3,2-c, and 2,3-c]PYRIDINE-2-CARBOXAMIDES AND RELATED ANALOGS AS INHIBITORS OF CASEIN KINASE Ie CSNK1E, CSNK1G3, CSNK2A3 ALDH1A1 3613/4885MAPT 712/4885NPC1 2077/4885
US-20050131012-A1 Substituted 1H-pyrrolo[3,2-b, 3,2-c, and 2,3-c]pyridine-2-carboxamides and related analogs as inhibitors of casein kinase lepsilon CSNK2A3, PACSIN2, CSNK1G3 ALDH1A1 4044/4885MAPT 1323/4885NPC1 2357/4885

“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.