SCHEMBL4189768

SCHEMBL4189768

O=[N+]([O-])c1cccc(NCCN2CCCC2)c1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.58
CYP2D6 P10635 1/20 0.58
CYP2C19 P33261 1/20 0.58
RECQL P46063 1/20 0.58
LMNA P02545 3/20 0.51
ALDH1A1 P00352 2/20 0.51
SIGMAR1 Q99720 2/20 0.51
GAA P10253 2/20 0.51
SMN1; SMN2 Q16637 2/20 0.51
NPC1 O15118 1/20 0.51
RAB9A P51151 1/20 0.51
LTA4H P09960 1/20 0.51
PTGS2 P35354 1/20 0.51
POLB P06746 2/20 0.49
MAPT P10636 2/20 0.48
KDM4E B2RXH2 1/20 0.48
HRH3 Q9Y5N1 1/20 0.48
KMT2A Q03164 3/20 0.47
MEN1 O00255 2/20 0.47
DDX3X O00571 1/20 0.47

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
SCHEMBL4196076 0.89 ALDH1A1 (0.53) CYP1A2CYP2D6CYP2C19RECQLLMNA
SCHEMBL2378488 0.88 KMT2A (0.61) LMNAALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL3585157 0.82 HRH3 (0.60) LMNAALDH1A1SIGMAR1GAASMN1; SMN2
SCHEMBL3271959 0.81 HRH3 (0.59) LMNAALDH1A1SIGMAR1GAASMN1; SMN2
SCHEMBL5903469 0.81 POLB (0.66) LMNAALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL4750190 0.79 CYP2D6 (0.74) CYP1A2CYP2D6CYP2C19RECQLLMNA
SCHEMBL6934206 0.79 HTR1A (0.67) LMNAALDH1A1SMN1; SMN2MAPT
SCHEMBL15092821 0.78 CYP2D6 (0.76) CYP1A2CYP2D6CYP2C19RECQLLMNA
Dinitrophenylene SCHEMBL28029519 0.78 LTA4H (0.47) CYP1A2CYP2D6CYP2C19RECQLLMNA
SCHEMBL15544925 0.77 MAPT (0.50) CYP2D6LMNAALDH1A1GAASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101594871-B Pyrrolopyrimidine compounds and their uses NOVARTIS AG 2013-06-19 CN disclosed
US-8324225-B2 Pyrrolopyrimidine compounds and their uses NOVARTIS AG (CH) 2012-12-04 US disclosed
US-8324225-B2 Pyrrolopyrimidine compounds and their uses NOVARTIS AG (CH) 2012-12-04 US disclosed
US-20120207763-A1 PYRROLOPYRIMIDINE COMPOUNDS AND THEIR USES ASTEX THERAPEUTICS LIMITED (GB) 2012-08-16 US disclosed
US-20120207763-A1 PYRROLOPYRIMIDINE COMPOUNDS AND THEIR USES ASTEX THERAPEUTICS LIMITED (GB) 2012-08-16 US disclosed
US-20090318441-A1 Pyrrolopyrimidine Compounds and Their Uses ASTEX THERAPEUTICS LTD. 2009-12-24 US disclosed
US-20090318441-A1 Pyrrolopyrimidine Compounds and Their Uses ASTEX THERAPEUTICS LTD. 2009-12-24 US disclosed
EP-2029145-A2 PYRROLOPYRIMIDINE COMPOUNDS AND THEIR USES Novartis Ag (CH) 2009-03-04 EP disclosed
WO-2007140222-A2 PYRROLOPYRIMIDINE COMPOUNDS AND THEIR USES NOVARTIS AG (CH) 2007-12-06 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 (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-20090318441-A1 Pyrrolopyrimidine Compounds and Their Uses PRKDC, TK2, PNKP CYP1A2 2719/4885CYP2D6 2889/4885CYP2C19 3393/4885
US-20120207763-A1 PYRROLOPYRIMIDINE COMPOUNDS AND THEIR USES PRKDC, TK2, PNKP CYP1A2 2719/4885CYP2D6 2889/4885CYP2C19 3393/4885

“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.