SCHEMBL2827513

SCHEMBL2827513

CC(C(=NC1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCN(C(=O)c2ccco2)CC1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.42
GAA P10253 3/20 0.41
HTT P42858 3/20 0.41
KDM4E B2RXH2 3/20 0.39
ALDH1A1 P00352 8/20 0.39
NPSR1 Q6W5P4 4/20 0.39
USP2 O75604 2/20 0.39
POLB P06746 1/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
ALOX15 P16050 1/20 0.38
LMNA P02545 2/20 0.37
PKM P14618 1/20 0.37
CYP2D6 P10635 1/20 0.37
HPGD P15428 1/20 0.37
NCOA1 Q15788 1/20 0.37
NCOA3 Q9Y6Q9 1/20 0.37

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
SCHEMBL2827507 0.84 TSHR (0.42) TSHRGAAHTTALDH1A1NPSR1
SCHEMBL2827508 0.84 TSHR (0.42) TSHRGAAHTTALDH1A1NPSR1
SCHEMBL233175 0.79 HSD11B1 (0.53) TSHRGAAHTTKDM4EALDH1A1
SCHEMBL2023571 0.79 HSD11B1 (0.53) TSHRGAAHTTKDM4EALDH1A1
SCHEMBL2822076 0.78 HSD11B1 (0.41) TSHRLMNACYP2D6
SCHEMBL2826625 0.78 TSHR (0.40) TSHRGAAHTTKDM4EALDH1A1
SCHEMBL2827424 0.77 HSD11B1 (0.37)
SCHEMBL2827950 0.77 HSD11B1 (0.36) GAANPSR1
SCHEMBL2827777 0.76 HSD11B1 (0.47) KDM4EALDH1A1LMNA
SCHEMBL2823670 0.76 HSD11B1 (0.40)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8507493-B2 Amide and amidine derivatives and uses thereof ABBVIE INC. (US) 2013-08-13 US claimed
EP-2243479-A2 Novel amide and amidine derivates and uses thereof Abbott Laboratories (US) 2010-10-27 EP claimed
US-20100267738-A1 NOVEL AMIDE AND AMIDINE DERIVATIVES AND USES THEREOF ABBOTT LABORATORIES (US) 2010-10-21 US claimed
US-8507493-B2 Amide and amidine derivatives and uses thereof ABBVIE INC. (US) 2013-08-13 US disclosed
US-20100267738-A1 NOVEL AMIDE AND AMIDINE DERIVATIVES AND USES THEREOF ABBOTT LABORATORIES (US) 2010-10-21 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 (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-20100267738-A1 NOVEL AMIDE AND AMIDINE DERIVATIVES AND USES THEREOF HSD11B2, HSD11B1, HSD17B2 TSHR 1055/4885GAA 1238/4885HTT 3108/4885

“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.