SCHEMBL2298731

SCHEMBL2298731

O=C(O)CC(c1cccc2ccccc12)n1cnc2cc([N+](=O)[O-])ccc21

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.47
HPGD P15428 2/20 0.47
CYP2C9 P11712 1/20 0.47
CYP2C19 P33261 1/20 0.47
ALDH1A1 P00352 3/20 0.47
PKM P14618 1/20 0.45
MAPT P10636 3/20 0.45
KMT2A Q03164 6/20 0.42
MEN1 O00255 5/20 0.42
RECQL P46063 1/20 0.42
BRD4 O60885 1/20 0.42
KCNH2 Q12809 1/20 0.42
CNR2 P34972 2/20 0.40
ITGB3 P05106 1/20 0.40
ITGAV P06756 1/20 0.40
CNR1 P21554 1/20 0.39
ACHE P22303 1/20 0.39
FGFR1 P11362 1/20 0.39
KDM4E B2RXH2 1/20 0.39
TBXA2R P21731 1/20 0.38

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
SCHEMBL2294193 0.89 MAPT (0.45) HTTHPGDALDH1A1PKMMAPT
SCHEMBL5300707 0.84 ALDH1A1 (0.53) HTTHPGDALDH1A1PKMMAPT
SCHEMBL2293425 0.84 ALDH1A1 (0.53) HTTHPGDALDH1A1PKMMAPT
SCHEMBL2296141 0.84 HPGD (0.51) HTTHPGDCYP2C9CYP2C19ALDH1A1
SCHEMBL2298522 0.83 ALDH1A1 (0.47) HTTHPGDALDH1A1PKMMAPT
SCHEMBL2299828 0.81 ALDH1A1 (0.49) HTTHPGDALDH1A1PKMMAPT
SCHEMBL12380694 0.77 NR1I2 (0.49) HTTHPGDCYP2C9CYP2C19ALDH1A1
SCHEMBL2297140 0.77 ALDH1A1 (0.45) HPGDALDH1A1PKMMAPTKMT2A
SCHEMBL5305863 0.75 NPC1 (0.48) ALDH1A1MAPTKMT2AMEN1RECQL
SCHEMBL2292926 0.74 ALDH1A1 (0.48) HTTHPGDCYP2C19ALDH1A1PKM

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-8003806-B2 Integrin antagonists useful as anticancer agents OSI Pharmaceuticals, LLC (US) 2011-08-23 US disclosed
US-8003806-B2 Integrin antagonists useful as anticancer agents OSI Pharmaceuticals, LLC (US) 2011-08-23 US disclosed
US-8003806-B2 Integrin antagonists useful as anticancer agents OSI Pharmaceuticals, LLC (US) 2011-08-23 US disclosed
EP-1828144-A2 INTEGRIN ANTAGONISTS USEFUL AS ANTICANCER AGENTS OSI Pharmaceuticals, Inc. (US) 2007-09-05 EP disclosed
US-20060116383-A1 Integrin antagonists useful as anticancer agents ALCATEL LUCENT (FR) 2006-06-01 US disclosed
WO-2006053342-A2 INTEGRIN ANTAGONISTS USEFUL AS ANTICANCER AGENTS OSI PHARMACEUTICALS, INC. (US) 2006-05-18 WO disclosed
WO-2006053342-A2 INTEGRIN ANTAGONISTS USEFUL AS ANTICANCER AGENTS OSI PHARMACEUTICALS, INC. (US) 2006-05-18 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 (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-20060116383-A1 Integrin antagonists useful as anticancer agents ITGB5, ITGA5, ITGB1 HTT 4869/4885HPGD 2856/4885CYP2C9 4534/4885

“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.