SCHEMBL2489503

SCHEMBL2489503

CC(C)(C)OC(=O)c1nc(I)c[nH]1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRG2 P18507 4/20 0.35
GABRB3 P28472 4/20 0.35
GABRA5 P31644 4/20 0.35
GABRA1 P14867 3/20 0.35
GABRA3 P34903 3/20 0.35
GABRA2 P47869 3/20 0.35
GABRA4 P48169 2/20 0.34
GABRA6 Q16445 2/20 0.34
GABRP O00591 1/20 0.34
GABRD O14764 1/20 0.34
GABRB1 P18505 1/20 0.34
GABRB2 P47870 1/20 0.34
GABRE P78334 1/20 0.34
GABRG1 Q8N1C3 1/20 0.34
GABRG3 Q99928 1/20 0.34
GABRQ Q9UN88 1/20 0.34
ABCG2 Q9UNQ0 1/20 0.34
ALDH1A1 P00352 1/20 0.31
LMNA P02545 1/20 0.31
MEN1 O00255 2/20 0.31

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
SCHEMBL5172213 0.81 ABCG2 (0.35) GABRG2GABRB3GABRA5GABRA1GABRA3
SCHEMBL163219 0.81 ABCG2 (0.32) GABRG2GABRB3GABRA5GABRA1GABRA3
SCHEMBL7456710 0.79 CA12 (0.33) GABRG2GABRB3GABRA5GABRA1GABRA3
SCHEMBL2552479 0.79 ABCG2 (0.32) GABRG2GABRB3GABRA5GABRA1GABRA3
SCHEMBL6129574 0.78 HPGDS (0.34) GABRG2GABRB3GABRA5GABRA1GABRA3
SCHEMBL6017630 0.76 TP53 (0.31) TP53MAPTALOX15HSD17B10
SCHEMBL6573446 0.76 FAAH (0.34) ALDH1A1MAPT
SCHEMBL9811868 0.74 HSD17B10 (0.32) GABRA5GABRA1GABRA4GABRB2ABCG2
SCHEMBL10067534 0.73 ALDH1A1 (0.38) GABRG2GABRB3GABRA5GABRA1GABRA3
SCHEMBL4714174 0.73 NR1H2 (0.34)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8470863-B2 Derivatives and analogs of chroman as functionally selective ALPHA2C adrenoreceptor agonists MERCK SHARP & DOHME, CORP. (US) 2013-06-25 US disclosed
EP-2142538-B1 DERIVATIVES AND ANALOGS OF CHROMAN AS FUNCTIONALLY SELECTIVE ALPHA2C ADRENORECEPTOR AGONISTS SCHERING CORP (US) 2011-10-26 EP disclosed
US-20100168195-A1 DERIVATIVES AND ANALOGS OF CHROMAN AS FUNCTIONALLY SELECTIVE ALPHA2C ADRENORECEPTOR AGONISTS MERCK SHARP & DOHME CORP. 2010-07-01 US disclosed
CN-101657444-A Derivatives and analogs of chroman as functionally selective alpha2C adrenoreceptor agonists SCHERING CORP US 2010-02-24 CN disclosed
EP-2142538-A1 DERIVATIVES AND ANALOGS OF CHROMAN AS FUNCTIONALLY SELECTIVE ALPHA2C ADRENORECEPTOR AGONISTS SCHERING CORPORATION (US) 2010-01-13 EP disclosed
WO-2008100459-A1 DERIVATIVES AND ANALOGS OF CHROMAN AS FUNCTIONALLY SELECTIVE ALPHA2C ADRENORECEPTOR AGONISTS SCHERING CORPORATION (US) 2008-08-21 WO disclosed
EP-1651629-A1 SUBSTITUTED BENZOTHIOPHENE COMPOUNDS AND USES THEREOF BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2006-05-03 EP disclosed
WO-2005012283-A1 SUBSTITUTED BENZOTHIOPHENE COMPOUNDS AND USES THEREOF BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2005-02-10 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-20100168195-A1 DERIVATIVES AND ANALOGS OF CHROMAN AS FUNCTIONALLY SELECTIVE ALPHA2C ADRENORECEPTOR AGONISTS ADRA2C, ADRB2, ADRA2A GABRG2 694/4885GABRB3 441/4885GABRA5 635/4885

“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.