SCHEMBL321346

SCHEMBL321346

CC(C)(C)c1ccc(C=O)cc1Br

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A3 P47895 3/20 0.47
ALDH1A1 P00352 9/20 0.45
ALDH3A1 P30838 1/20 0.45
TSHR P16473 1/20 0.38
RAB9A P51151 2/20 0.38
KDM4E B2RXH2 1/20 0.38
PTGS2 P35354 1/20 0.38
CYP2A6 P11509 4/20 0.37
KIF11 P52732 1/20 0.36
IGF1R P08069 1/20 0.36
CISD1 Q9NZ45 1/20 0.36
TDP1 Q9NUW8 2/20 0.35
AOX1 Q06278 1/20 0.35
TRIM24 O15164 1/20 0.35
HPGD P15428 1/20 0.35
ALDH5A1 P51649 1/20 0.35
ABAT P80404 1/20 0.35
TRIM33 Q9UPN9 1/20 0.35
NPC1 O15118 1/20 0.35
MAPT P10636 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
SCHEMBL11328597 0.81 ALDH1A1 (0.42) ALDH1A1TSHRRAB9AKDM4EPTGS2
SCHEMBL16961450 0.80 IGF1R (0.39) ALDH1A1TSHRRAB9AKDM4EPTGS2
SCHEMBL7147339 0.80 KIF11 (0.51) ALDH1A3ALDH1A1ALDH3A1TSHRRAB9A
SCHEMBL29417742 0.80 KIF11 (0.51) ALDH1A3ALDH1A1ALDH3A1TSHRRAB9A
SCHEMBL19543117 0.78 ALDH1A1 (0.44) ALDH1A3ALDH1A1TSHRRAB9AKDM4E
SCHEMBL30972491 0.78 ALDH1A1 (0.39) ALDH1A3ALDH1A1TSHRRAB9AKDM4E
SCHEMBL14593109 0.77 ALDH1A3 (0.41) ALDH1A3ALDH1A1ALDH3A1TSHRRAB9A
SCHEMBL5188027 0.76 ALDH1A1 (0.57) ALDH1A3ALDH1A1ALDH3A1TSHRRAB9A
SCHEMBL13889292 0.76 ALDH1A1 (0.38) ALDH1A3ALDH1A1TSHRRAB9AKDM4E
SCHEMBL3431682 0.76 PTGS2 (0.57) ALDH1A1TSHRRAB9AKDM4EPTGS2

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 34 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090324544-A1 SUBSTITUTED CYCLIC PYRROLIDINE DERIVATIVES ENANTA PHARMACEUTICALS, INC. 2009-12-31 US claimed
US-20090326019-A1 3,4-BICYCLIC PYRROLIDINE ANTIVIRALS ENANTA PHARMACEUTICALS, INC. 2009-12-31 US claimed
US-20090233972-A1 SUBSTITUTED HETEROCYCLES AS ANTI-INFECTIVES ENANTA PHARMACEUTICALS, INC. 2009-09-17 US claimed
US-20090060874-A1 BICYCLIC PYRROLIDINE DERIVATIVES ENANTA PHARMACEUTICALS, INC. 2009-03-05 US claimed
US-20090053175-A1 SUBSTITUTE PYRROLIDINE DERIVATIVES ENANTA PHARMACEUTICALS, INC. 2009-02-26 US claimed
US-20090047247-A1 Pyrrolidine Derivatives ENANTA PHARMACEUTICALS, INC. 2009-02-19 US claimed
US-20090022689-A1 C4-SPIRO-PYRROLIDINE ANTIVIRALS ENANTA PHARMACEUTICALS, INC. 2009-01-22 US claimed
US-20090004140-A1 4-SUBSTITUTED PYRROLIDINE AS ANTI-INFECTIVES ENANTA PHARMACEUTICALS, INC. 2009-01-01 US claimed
WO-2009003009-A1 SUBSTITUTED PYRROLIDINE AS ANTI-INFECTIVES ENANTA PHARMACEUTICALS, INC. (US) 2008-12-31 WO claimed
US-20130190529-A1 Fluorine Radiolabelling Process ISIS INNOVATION LIMITED (GB) 2013-07-25 US disclosed
EP-2590910-A2 FLUORINE RADIOLABELLING PROCESS Isis Innovation Limited (GB) 2013-05-15 EP disclosed
WO-2012004567-A2 FLUORINE RADIOLABELLING PROCESS ISIS INNOVATION LIMITED (GB) 2012-01-12 WO disclosed
US-20110190330-A1 SPIROCYCLIC GPR40 MODULATORS AMGEN INC. (US) 2011-08-04 US disclosed
US-20090326019-A1 3,4-BICYCLIC PYRROLIDINE ANTIVIRALS ENANTA PHARMACEUTICALS, INC. 2009-12-31 US disclosed
EP-1425342-A2 NOVEL SYMMETRICAL SUBSTITUTED BENZALDEHYDE ALDITOL DERIVATIVES AND COMPOSITIONS AND ARTICLES CONTAINING SAME Milliken & Company (US) 2004-06-09 EP disclosed
US-20030127631-A1 Novel symmetrical halogenated and alkylated alditol derivatives and compositions and articles containing same ANDERSON JOHN D (US) 2003-07-10 US disclosed
WO-2003037894-A1 4-(5-MEMBERED)-HETEROARYL ACYL PYRROLIDINE DERIVATIVES AS HCV INHIBITORS GLAXO GROUP LIMITED (GB) 2003-05-08 WO disclosed
US-6547988-B2 Plastic additives which are useful as nucleating agents and which are especially useful for improving the optical properties of polymeric materials; also useful as gelling agents for water and organic solvents MILLIKEN & COMPANY 2003-04-15 US disclosed
US-20030008951-A1 Novel symmetrical halogenated and alkylated alditol derivatives and compositions and articles containing same MILLIKEN & COMPANY 2003-01-09 US disclosed
WO-2002077086-A2 NOVEL SYMMETRICAL SUBSTITUTED BENZALDEHYDE ALDITOL DERIVATIVES AND COMPOSITIONS AND ARTICLES CONTAINING SAME MILLIKEN & COMPANY (US) 2002-10-03 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 (11 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-20090326019-A1 3,4-BICYCLIC PYRROLIDINE ANTIVIRALS ZC3HAV1, EIF2AK2, POLRMT ALDH1A3 1532/4885ALDH1A1 494/4885ALDH3A1 382/4885
US-20110190330-A1 SPIROCYCLIC GPR40 MODULATORS GPR119, GPR55, GPR65 ALDH1A3 2000/4885ALDH1A1 1173/4885ALDH3A1 1777/4885
US-20030008951-A1 Novel symmetrical halogenated and alkylated alditol derivatives and compositions and articles containing same ADH1C, ADH1A, ALDOA ALDH1A3 55/4885ALDH1A1 69/4885ALDH3A1 9/4885
US-20090004140-A1 4-SUBSTITUTED PYRROLIDINE AS ANTI-INFECTIVES EIF2AK2, RNGTT, POLR2E ALDH1A3 2307/4885ALDH1A1 539/4885ALDH3A1 745/4885
US-20090324544-A1 SUBSTITUTED CYCLIC PYRROLIDINE DERIVATIVES EIF2AK2, NSUN2, RNMT ALDH1A3 2089/4885ALDH1A1 740/4885ALDH3A1 672/4885
US-20090022689-A1 C4-SPIRO-PYRROLIDINE ANTIVIRALS ZC3HAV1, HAVCR2, HCCS ALDH1A3 1161/4885ALDH1A1 274/4885ALDH3A1 208/4885
US-20090053175-A1 SUBSTITUTE PYRROLIDINE DERIVATIVES POLRMT, EIF2AK2, NSUN2 ALDH1A3 1760/4885ALDH1A1 442/4885ALDH3A1 528/4885
US-20130190529-A1 Fluorine Radiolabelling Process ESRRG, NR5A2, RXFP4 ALDH1A3 1860/4885ALDH1A1 2811/4885ALDH3A1 1506/4885
US-20090060874-A1 BICYCLIC PYRROLIDINE DERIVATIVES EIF2AK2, ZC3HAV1, POLRMT ALDH1A3 2074/4885ALDH1A1 616/4885ALDH3A1 415/4885
US-20090233972-A1 SUBSTITUTED HETEROCYCLES AS ANTI-INFECTIVES HAVCR2, EIF2AK2, HCCS ALDH1A3 1709/4885ALDH1A1 424/4885ALDH3A1 342/4885
US-20090047247-A1 Pyrrolidine Derivatives ZC3HAV1, EIF2AK2, POLRMT ALDH1A3 2065/4885ALDH1A1 528/4885ALDH3A1 682/4885

“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.