SCHEMBL1095072

SCHEMBL1095072

CC(O)C(C#N)c1ccc(Cl)cc1

nearest known ligand 0.48

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 4/20 0.48
ESR2 Q92731 4/20 0.48
ADRB2 P07550 1/20 0.43
ALDH1A1 P00352 3/20 0.39
AOC3 Q16853 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
GAA P10253 1/20 0.37
BRD4 O60885 1/20 0.37
FFAR2 O15552 1/20 0.37
POLB P06746 1/20 0.36
TSHR P16473 2/20 0.35
MAPK1 P28482 2/20 0.35
HIF1A Q16665 2/20 0.35
TDP1 Q9NUW8 2/20 0.35
MAPT P10636 1/20 0.35
LMNA P02545 2/20 0.34
TP53 P04637 1/20 0.34
HPGD P15428 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34

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
SCHEMBL7939324 0.83 ESR1 (0.47) ESR1ESR2ADRB2ALDH1A1AOC3
SCHEMBL7945757 0.83 ESR1 (0.47) ESR1ESR2ADRB2ALDH1A1AOC3
SCHEMBL2920989 0.83 ESR1 (0.47) ESR1ESR2ADRB2ALDH1A1AOC3
SCHEMBL1096375 0.82 ESR1 (0.50) ESR1ESR2ALDH1A1GAATSHR
SCHEMBL15617622 0.80 ESR1 (0.48) ESR1ESR2ALDH1A1L3MBTL1GAA
SCHEMBL1096448 0.79 TSHR (0.56) ESR1ESR2ALDH1A1AOC3TSHR
SCHEMBL15617612 0.78 ESR1 (0.44) ESR1ESR2ADRB2ALDH1A1GAA
SCHEMBL1095179 0.77 ALDH1A1 (0.49) ESR1ESR2ALDH1A1AOC3L3MBTL1
SCHEMBL11229208 0.77 GAA (0.42) ESR1ESR2ADRB2ALDH1A1AOC3
SCHEMBL12121869 0.76 ADRB2 (0.43) ESR1ESR2ADRB2ALDH1A1AOC3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9387254-B2 Prodrugs and drug-macromolecule conjugates having controlled drug release rates PROLYNX LLC (US) 2016-07-12 US disclosed
US-20140296476-A1 PRODRUGS AND DRUG-MACROMOLECULE CONJUGATES HAVING CONTROLLED DRUG RELEASE RATES PROLYNX LLC 2014-10-02 US disclosed
US-8680315-B2 Prodrugs and drug-macromolecule conjugates having controlled drug release rates PROLYNX, LLC (US) 2014-03-25 US disclosed
EP-2148854-B1 ESTERS OF 2-PHENYLALKANENITRILES AND ANTIFUNGAL COMPOSITIONS CONTAINING THEM STOUTAMIRE DONALD WESLEY (US) 2013-02-20 EP disclosed
US-8153688-B2 Esters of 2-phenylalkanenitriles and antifungal compositions containing them MCS Laboratories, Inc. (US) 2012-04-10 US disclosed
EP-2148854-A2 ESTERS OF 2-PHENYLALKANENITRILES AND ANTIFUNGAL COMPOSITIONS CONTAINING THEM Stoutamire, Donald Wesley (US) 2010-02-03 EP disclosed
US-20100022640-A1 ESTERS OF 2-PHENYLALKANENITRILES AND ANTIFUNGAL COMPOSITIONS CONTAINING THEM MCS LABORATORIES INC. 2010-01-28 US disclosed
US-7622504-B2 Esters of 2-phenylalkanenitriles and antifungal compositions containing them MCS Laboratories, Inc. (US) 2009-11-24 US disclosed
WO-2008088538-A2 ESTERS OF 2-PHENYLALKANENITRILES AND ANTIFUNGAL COMPOSITIONS CONTAINING THEM STOUTAMIRE DONALD WESLEY (US) 2008-07-24 WO disclosed
US-20080153905-A1 Esters of 2-phenylalkanenitriles and antifungal compositions containing them MCS LABORATORIES INC. 2008-06-26 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 (3 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-20100022640-A1 ESTERS OF 2-PHENYLALKANENITRILES AND ANTIFUNGAL COMPOSITIONS CONTAINING THEM CYP51A1, ERG28, AKR7A2 ESR1 3850/4885ESR2 2965/4885ADRB2 3897/4885
US-20140296476-A1 PRODRUGS AND DRUG-MACROMOLECULE CONJUGATES HAVING CONTROLLED DRUG RELEASE RATES ABCB1, ABCB11, DNPEP ESR1 827/4885ESR2 1590/4885ADRB2 3658/4885
US-20080153905-A1 Esters of 2-phenylalkanenitriles and antifungal compositions containing them CYP51A1, ERG28, AKR7A2 ESR1 3850/4885ESR2 2965/4885ADRB2 3897/4885

“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.