SCHEMBL4776295

SCHEMBL4776295

CCOc1ccc(C(Br)Cc2ccc3c(C#N)c[nH]c3c2)cc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
IMPDH2 P12268 3/20 0.48
IMPDH1 P20839 1/20 0.35
PRKAB2 O43741 3/20 0.34
PRKAG1 P54619 3/20 0.34
PRKAA2 P54646 3/20 0.34
PRKAA1 Q13131 3/20 0.34
PRKAG3 Q9UGI9 3/20 0.34
PRKAG2 Q9UGJ0 3/20 0.34
PRKAB1 Q9Y478 3/20 0.34
CCNT1 O60563 1/20 0.34
CDK9 P50750 1/20 0.34
HASPIN Q8TF76 1/20 0.34
PFKFB2 O60825 1/20 0.34
PFKFB1 P16118 1/20 0.34
PFKFB3 Q16875 1/20 0.34
ACACB O00763 1/20 0.33
SLC6A4 P31645 1/20 0.33
GUSB P08236 1/20 0.32
GLA P06280 1/20 0.32
PDE4B Q07343 1/20 0.32

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
SCHEMBL981060 0.80 IMPDH2 (0.67) IMPDH2IMPDH1PRKAB2PRKAG1PRKAA2
SCHEMBL11924851 0.73 IMPDH2 (0.52) IMPDH2IMPDH1CCNT1CDK9HASPIN
SCHEMBL24612211 0.70 IMPDH2 (0.50) IMPDH2IMPDH1CCNT1CDK9HASPIN
SCHEMBL27729278 0.68 IMPDH2 (0.48) IMPDH2IMPDH1CCNT1CDK9HASPIN
SCHEMBL578915 0.67 IMPDH2 (0.59) IMPDH2IMPDH1PRKAB2PRKAG1PRKAA2
SCHEMBL18412741 0.67 IMPDH2 (0.51) IMPDH2IMPDH1PRKAB2PRKAG1PRKAA2
SCHEMBL27708665 0.65 IMPDH2 (1.00) IMPDH2IMPDH1SLC6A4
SCHEMBL14038673 0.65 IMPDH2 (0.51) IMPDH2IMPDH1CCNT1CDK9HASPIN
SCHEMBL4906806 0.65 IMPDH2 (0.50) IMPDH2IMPDH1PRKAB2PRKAG1PRKAA2
SCHEMBL12996747 0.64 IMPDH2 (0.56) IMPDH2IMPDH1PRKAB2PRKAG1PRKAA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1984332-A2 METHODS FOR TREATING HEPATITIS C PTC Therapeutics, Inc. (US) 2008-10-29 EP disclosed
WO-2007084413-A2 METHODS FOR TREATING HEPATITIS C PTC THERAPEUTICS, INC. (US) 2007-07-26 WO disclosed