Tert-Butanol

Tert-Butanol

SCHEMBL7012645

CC(C)(C)O.COc1nccc2cc(C3(OC)CCN(C(=O)O)CC3)oc12

nearest known ligand 0.43

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Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PDE4A P27815 1/20 0.43
PDE4B Q07343 1/20 0.43
PDE4C Q08493 1/20 0.43
PDE4D Q08499 1/20 0.43
SCD5 Q86SK9 1/20 0.35
ACACB O00763 3/20 0.34
ACACA Q13085 3/20 0.34
PKLR P30613 1/20 0.32
GPR119 Q8TDV5 1/20 0.31
ALDH1A1 P00352 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
HSD17B10 Q99714 1/20 0.31
HPGD P15428 1/20 0.30

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
SCHEMBL7017152 0.87 PDE4A (0.56) PDE4APDE4BPDE4CPDE4DGPR119
SCHEMBL7015009 0.76 PDE4A (0.45) PDE4APDE4BPDE4CPDE4DGPR119
SCHEMBL7015742 0.70 PDE4A (0.70) PDE4APDE4BPDE4CPDE4DSCD5
SCHEMBL7011850 0.69 PDE4A (0.65) PDE4APDE4BPDE4CPDE4DGPR119
SCHEMBL7022444 0.67 CCNT1 (0.38)
SCHEMBL7017255 0.67 PDE4A (0.52) PDE4APDE4BPDE4CPDE4DSCD5
SCHEMBL25175297 0.66 GAA (0.45) SCD5ALDH1A1HSD17B10HPGD
SCHEMBL7010146 0.66 CCNT1 (0.36)
SCHEMBL5740735 0.64 HSD17B10 (0.45) SCD5ALDH1A1HSD17B10HPGD
SCHEMBL15941976 0.64 OPRD1 (0.38) SCD5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1086106-B1 FUROPYRIDINE DERIVATIVES AND THEIR THERAPEUTICAL USE DARWIN DISCOVERY LTD (GB) 2003-08-20 EP disclosed
EP-1086106-A1 FUROPYRIDINE DERIVATIVES AND THEIR THERAPEUTICAL USE Darwin Discovery Limited (GB) 2001-03-28 EP disclosed
US-6169090-B1 FOR INHIBITION OF PHOSPHODIESTERASE IV DARWIN DISCOVERY, LTD. (GB) 2001-01-02 US disclosed
WO-1999064423-A1 FUROPYRIDINE DERIVATIVES AND THEIR THERAPEUTICAL USE DARWIN DISCOVERY LIMITED (GB) 1999-12-16 WO disclosed