SCHEMBL4098730

SCHEMBL4098730

CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)n2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O

nearest known ligand 0.59

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HMGCR P04035 16/20 0.51
NR1I2 O75469 1/20 0.51
ABCB11 O95342 1/20 0.51
RHOC P08134 1/20 0.51
CYP3A4 P08684 1/20 0.51
THRB P10828 1/20 0.51
HDAC1 Q13547 1/20 0.51
HDAC2 Q92769 1/20 0.51
NR1H4 Q96RI1 1/20 0.51
HDAC6 Q9UBN7 1/20 0.51
ABCG2 Q9UNQ0 1/20 0.51
SLCO1B1 Q9Y6L6 1/20 0.51
MAPK14 Q16539 1/20 0.47

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
SCHEMBL4103858 0.99 HMGCR (0.51) HMGCRNR1I2ABCB11RHOCCYP3A4
SCHEMBL13694343 0.95 MAPK14 (0.46) HMGCRNR1I2ABCB11RHOCCYP3A4
SCHEMBL14307899 0.94 HMGCR (0.54) HMGCRNR1I2ABCB11RHOCCYP3A4
SCHEMBL14283425 0.94 HMGCR (0.54) HMGCRNR1I2ABCB11RHOCCYP3A4
SCHEMBL5072693 0.93 ABCC3 (0.52) ABCB11SLCO1B1
SCHEMBL4103862 0.93 ABCC3 (0.52) ABCB11SLCO1B1
SCHEMBL13695091 0.85 HMGCR (0.41) HMGCR
SCHEMBL9856946 0.85 HMGCR (0.61) HMGCRNR1I2ABCB11RHOCCYP3A4
SCHEMBL4101800 0.85 HMGCR (0.71) HMGCR
SCHEMBL4101804 0.85 HMGCR (0.71) HMGCR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090227602-A1 COMPOSITIONS AND TREATMENTS FOR INHIBITING KINASE AND/OR HMG-COA REDUCTASE NUMERATE, INC. 2009-09-10 US disclosed
US-20090227602-A1 COMPOSITIONS AND TREATMENTS FOR INHIBITING KINASE AND/OR HMG-COA REDUCTASE NUMERATE, INC. 2009-09-10 US disclosed
US-20090227602-A1 COMPOSITIONS AND TREATMENTS FOR INHIBITING KINASE AND/OR HMG-COA REDUCTASE NUMERATE, INC. 2009-09-10 US disclosed
EP-1948168-A2 COMPOSITIONS AND TREATMENTS FOR INHIBITING KINASE AND/OR HMG-COA REDUCTASE Numerate, Inc (US) 2008-07-30 EP disclosed
WO-2007051065-A2 COMPOSITIONS AND TREATMENTS FOR INHIBITING KINASE AND/OR HMG-COA REDUCTASE NUMERATE, INC. (US) 2007-05-03 WO disclosed
WO-2007051065-A2 COMPOSITIONS AND TREATMENTS FOR INHIBITING KINASE AND/OR HMG-COA REDUCTASE NUMERATE, INC. (US) 2007-05-03 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 (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-20090227602-A1 COMPOSITIONS AND TREATMENTS FOR INHIBITING KINASE AND/OR HMG-COA REDUCTASE HMGCR, HMGB3, HMGB2 HMGCR 1/4885NR1I2 771/4885ABCB11 1864/4885

“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.