SCHEMBL560617

SCHEMBL560617

CC(C)C[C@@H](C(=O)O)N(Cc1ccc(I)cc1)C(=O)OC(C)(C)C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AAK1 Q2M2I8 2/20 0.39
HDAC3 O15379 1/20 0.37
HDAC1 Q13547 1/20 0.37
HDAC2 Q92769 1/20 0.37
NCOR2 Q9Y618 1/20 0.37
FPR2 P25090 1/20 0.36
ALDH1A1 P00352 2/20 0.35
F7 P08709 1/20 0.35
LMNA P02545 1/20 0.35
POLB P06746 1/20 0.35
HSD17B10 Q99714 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
AKT1 P31749 2/20 0.35
MMP1 P03956 3/20 0.34
MMP3 P08254 3/20 0.34
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
PSEN1 P49768 2/20 0.33
PSEN2 P49810 2/20 0.33
APH1B Q8WW43 2/20 0.33

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
SCHEMBL560618 1.00 AAK1 (0.39) AAK1HDAC3HDAC1HDAC2NCOR2
SCHEMBL10135208 0.90 AAK1 (0.39) AAK1HDAC3HDAC1HDAC2NCOR2
SCHEMBL18203970 0.88 AAK1 (0.43) AAK1HDAC3HDAC1HDAC2NCOR2
SCHEMBL4563902 0.88 AAK1 (0.43) AAK1HDAC3HDAC1HDAC2NCOR2
SCHEMBL18203971 0.88 AAK1 (0.43) AAK1HDAC3HDAC1HDAC2NCOR2
SCHEMBL28175486 0.84 ALDH1A1 (0.42) HDAC3HDAC1HDAC2NCOR2FPR2
SCHEMBL1971865 0.84 ALDH1A1 (0.42) HDAC3HDAC1HDAC2NCOR2FPR2
SCHEMBL4445852 0.84 NR1D1 (0.44)
SCHEMBL4445860 0.84 NR1D1 (0.44)
SCHEMBL560395 0.82 CACNA1B (0.38) AAK1MMP2MMP9

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
EP-2421844-A1 THIOPHENE INHIBITORS OF IKK-B SERINE-THREONINE PROTEIN KINASE Chroma Therapeutics Ltd. (GB) 2012-02-29 EP disclosed
US-20120035251-A1 THIOPHENE INHIBITORS OF IKK-B SERINE-THREONINE PROTEIN KINASE CHROMA THERAPEUTICS LD. (GB) 2012-02-09 US disclosed
WO-2010122294-A1 THIOPHENE INHIBITORS OF IKK-B SERINE-THREONINE PROTEIN KINASE CHROMA THERAPEUTICS LTD (GB) 2010-10-28 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-20120035251-A1 THIOPHENE INHIBITORS OF IKK-B SERINE-THREONINE PROTEIN KINASE IKBKE, IKBKB, NFKBIA AAK1 179/4885HDAC3 1800/4885HDAC1 831/4885

“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.