SCHEMBL169052

SCHEMBL169052

O=C(N1CCc2c(cc([N+](=O)[O-])cc2-c2ccccc2Cl)C1)C(F)(F)F

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 4/20 0.44
ESR2 Q92731 4/20 0.44
ABHD6 Q9BV23 2/20 0.41
GAA P10253 2/20 0.40
HPGD P15428 1/20 0.39
MEN1 O00255 4/20 0.38
KMT2A Q03164 4/20 0.38
RAB9A P51151 2/20 0.38
NPC1 O15118 2/20 0.38
PDE4B Q07343 1/20 0.36
PKM P14618 1/20 0.36
ALDH1A1 P00352 2/20 0.36
MAPT P10636 2/20 0.36
HTT P42858 2/20 0.36
CPT2 P23786 1/20 0.36
CPT1A P50416 1/20 0.36
LMNA P02545 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.35

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
SCHEMBL5874074 0.85 ESR1 (0.48) ESR1ESR2ABHD6GAAHPGD
SCHEMBL176110 0.83 ESR1 (0.47) ESR1ESR2ABHD6GAAHPGD
SCHEMBL166530 0.82 ALDH1A1 (0.48) GAAHPGDMEN1KMT2ARAB9A
SCHEMBL3434544 0.81 ABHD6 (0.53) ESR1ESR2ABHD6GAAHPGD
SCHEMBL13833745 0.78 MMP13 (0.42) ESR1ESR2HPGDMEN1KMT2A
SCHEMBL117485 0.78 ESR1 (0.48) ESR1ESR2ABHD6HPGDMEN1
SCHEMBL13076095 0.78 ESR1 (0.45) ESR1ESR2ABHD6HPGDMEN1
SCHEMBL3435000 0.77 ESR1 (0.44) ESR1ESR2ABHD6GAARAB9A
SCHEMBL5781997 0.77 ESR1 (0.43) ESR1ESR2HPGDMEN1KMT2A
SCHEMBL169273 0.77 PDK2 (0.41) ESR1ESR2ABHD6GAAKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2424532-B1 COMPOUNDS FOR INDUCING CELLULAR APOPTOSIS QUEEN MARY & WESTFIELD COLLEGE (GB) 2014-09-24 EP disclosed
EP-2424532-B1 COMPOUNDS FOR INDUCING CELLULAR APOPTOSIS QUEEN MARY & WESTFIELD COLLEGE (GB) 2014-09-24 EP disclosed
US-8716302-B2 Compounds for inducing cellular apoptosis QUEEN MARY & WESTFIELD COLLEGE (GB) 2014-05-06 US disclosed
US-8716302-B2 Compounds for inducing cellular apoptosis QUEEN MARY & WESTFIELD COLLEGE (GB) 2014-05-06 US disclosed
US-8716302-B2 Compounds for inducing cellular apoptosis QUEEN MARY & WESTFIELD COLLEGE (GB) 2014-05-06 US disclosed
US-20120101115-A1 Compounds For Inducing Cellular Apoptosis QUEEN MARY AND WESTFIELD COLLEGE (GB) 2012-04-26 US disclosed
US-20120101115-A1 Compounds For Inducing Cellular Apoptosis QUEEN MARY AND WESTFIELD COLLEGE (GB) 2012-04-26 US disclosed
US-20120101115-A1 Compounds For Inducing Cellular Apoptosis QUEEN MARY AND WESTFIELD COLLEGE (GB) 2012-04-26 US disclosed
EP-2424532-A1 COMPOUNDS FOR INDUCING CELLULAR APOPTOSIS Queen Mary and Westfield College (GB) 2012-03-07 EP disclosed
WO-2010125343-A1 COMPOUNDS FOR INDUCING CELLULAR APOPTOSIS QUEEN MARY AND WESTFIELD COLLEGE (GB) 2010-11-04 WO disclosed
WO-2010125343-A1 COMPOUNDS FOR INDUCING CELLULAR APOPTOSIS QUEEN MARY AND WESTFIELD COLLEGE (GB) 2010-11-04 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-20120101115-A1 Compounds For Inducing Cellular Apoptosis BAD, BAX, CASP3 ESR1 3474/4885ESR2 2946/4885ABHD6 1808/4885

“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.