SCHEMBL4548443

SCHEMBL4548443

COC(=O)c1cnc(-n2cc(I)cn2)s1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CRBN Q96SW2 1/20 0.41
HRH3 Q9Y5N1 2/20 0.39
HDAC3 O15379 2/20 0.34
HDAC4 P56524 2/20 0.34
HDAC1 Q13547 2/20 0.34
HDAC7 Q8WUI4 2/20 0.34
HDAC2 Q92769 2/20 0.34
HDAC10 Q969S8 2/20 0.34
HDAC11 Q96DB2 2/20 0.34
HDAC8 Q9BY41 2/20 0.34
HDAC6 Q9UBN7 2/20 0.34
HDAC9 Q9UKV0 2/20 0.34
HDAC5 Q9UQL6 2/20 0.34
FFAR2 O15552 1/20 0.34
TMPRSS15 P98073 4/20 0.33
HCAR2 Q8TDS4 2/20 0.33
IDH1 O75874 1/20 0.33
IDH2 P48735 1/20 0.33
ALDH1A1 P00352 2/20 0.33
PPARG P37231 2/20 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
SCHEMBL10312552 0.84 CRBN (0.41) CRBNHRH3HDAC3HDAC4HDAC1
SCHEMBL4548442 0.84 HCAR2 (0.42) CRBNHRH3HDAC3HDAC4HDAC1
SCHEMBL4548441 0.76 CRBN (0.36) CRBNHRH3HDAC3HDAC4HDAC1
SCHEMBL24187604 0.71 CDC7 (0.48) HDAC3HDAC4HDAC1HDAC6ALDH1A1
SCHEMBL23794788 0.71 HCAR2 (0.50) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL20176409 0.70 HRH3 (0.57) CRBNHRH3HDAC3HDAC4HDAC1
SCHEMBL2583653 0.69 ALDH1A1 (0.49) CRBNFFAR2HCAR2ALDH1A1PPARG
SCHEMBL3159765 0.69 HRH3 (0.54) CRBNHRH3HDAC3HDAC4HDAC1
SCHEMBL4092990 0.68 CRBN (0.55) CRBNHRH3HDAC3HDAC4HDAC1
SCHEMBL25876107 0.67 ALDH1A1 (0.36) HDAC3HDAC4HDAC1HDAC7HDAC2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120178750-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. (US) 2012-07-12 US disclosed
US-8168649-B2 Niacin receptor agonists, compositions containing such compounds and methods of treatment Merk Sharp & Dohme Corp. (US) 2012-05-01 US disclosed
US-20100144778-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME LLC 2010-06-10 US 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 (2 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-20100144778-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, GPR119 CRBN 4302/4885HRH3 333/4885HDAC3 1144/4885
US-20120178750-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, FFAR1 CRBN 4328/4885HRH3 342/4885HDAC3 1316/4885

“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.