SCHEMBL532121

SCHEMBL532121

Cc1c(C=O)ccc(O)c1[N+](=O)[O-]

nearest known ligand 0.64

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 5/20 0.50
MCL1 Q07820 1/20 0.44
ALDH5A1 P51649 1/20 0.42
ABAT P80404 1/20 0.42
GPR35 Q9HC97 1/20 0.42
PIM1 P11309 1/20 0.40
DYRK1A Q13627 1/20 0.40
PIM3 Q86V86 1/20 0.40
PIM2 Q9P1W9 1/20 0.40
ALDH1A1 P00352 2/20 0.38
TDP1 Q9NUW8 1/20 0.38
ESR1 P03372 1/20 0.36
ESR2 Q92731 1/20 0.36
TYR P14679 2/20 0.36
TRIM24 O15164 1/20 0.36
TRIM33 Q9UPN9 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
SCHEMBL12362299 0.86 ERN1 (0.50) ERN1MCL1ALDH5A1ABATGPR35
SCHEMBL16838213 0.83 ERN1 (0.55) ERN1MCL1ALDH5A1ABATGPR35
SCHEMBL28107054 0.81 ALDH1A1 (0.50) ERN1ALDH1A1TDP1
SCHEMBL28223814 0.81 ERN1 (0.53) ERN1MCL1ALDH5A1ABATGPR35
SCHEMBL27812647 0.81 GPR35 (0.50) MCL1GPR35PIM1DYRK1APIM3
SCHEMBL532912 0.79 ERN1 (0.50) ERN1MCL1ALDH5A1ABATGPR35
SCHEMBL9712359 0.79 VCAM1 (0.42) ERN1ALDH1A1TDP1
SCHEMBL9448642 0.78 ERN1 (0.53) ERN1ALDH5A1ABATGPR35
SCHEMBL6858240 0.77 MCL1 (0.49) MCL1GPR35PIM1DYRK1APIM3
SCHEMBL16838201 0.76 ERN1 (0.51) ERN1ALDH5A1ABATGPR35TRIM24

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2415767-B1 Poly (ADP-ribose) Polymerase (PARP) Inhibitors TAKEDA PHARMACEUTICAL (JP) 2014-09-03 EP disclosed
US-8669249-B2 Poly (ADP-ribose) polymerase (PARP) inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2014-03-11 US disclosed
US-20120094992-A1 POLY (ADP-RIBOSE) POLYMERASE (PARP) INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-04-19 US disclosed
EP-2415767-A1 Poly (ADP-ribose) Polymerase (PARP) Inhibitors Takeda Pharmaceutical Company Limited (JP) 2012-02-08 EP disclosed
WO-2010111626-A2 POLY (ADP-RIBOSE) POLYMERASE (PARP) INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-30 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-20120094992-A1 POLY (ADP-RIBOSE) POLYMERASE (PARP) INHIBITORS PARP1, PARP2, PARP3 ERN1 1074/4885MCL1 172/4885ALDH5A1 803/4885

“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.