SCHEMBL12453022

SCHEMBL12453022

O=C(O)c1coc(-c2coc(-c3cccc(-c4nc(-c5ncco5)co4)c3)n2)n1

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 4/20 0.49
HDAC8 Q9BY41 4/20 0.49
HDAC6 Q9UBN7 4/20 0.49
ALDH1A1 P00352 1/20 0.44
PDE4B Q07343 7/20 0.41
HSD17B1 P14061 1/20 0.41
HSD17B2 P37059 1/20 0.41
ADRB2 P07550 1/20 0.38
ADRB1 P08588 1/20 0.38
ADRB3 P13945 1/20 0.38
PTPN1 P18031 1/20 0.38
MGLL Q99685 1/20 0.38
KMO O15229 1/20 0.36
MCL1 Q07820 1/20 0.36

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
SCHEMBL12522824 0.90 HDAC1 (0.58) HDAC1HDAC8HDAC6ALDH1A1PDE4B
SCHEMBL12452885 0.89 ALDH1A1 (0.38) HDAC1HDAC8HDAC6ALDH1A1PDE4B
SCHEMBL2436714 0.86 ALDH1A1 (0.36) HDAC1HDAC8HDAC6ALDH1A1PDE4B
SCHEMBL2870864 0.79 HDAC1 (0.74) HDAC1HDAC8HDAC6ALDH1A1PDE4B
SCHEMBL12522843 0.77 ALDH1A1 (0.45) HDAC1HDAC8HDAC6ALDH1A1PDE4B
SCHEMBL16898659 0.76 ALDH1A1 (0.45) HDAC1HDAC8HDAC6ALDH1A1PDE4B
SCHEMBL12522679 0.74 HDAC1 (0.53) HDAC1HDAC8HDAC6ALDH1A1PDE4B
Valine SCHEMBL313633 0.74 SLC7A5 (0.35) ALDH1A1PTPN1
SCHEMBL287420 0.73 ALDH1A1 (0.74) HDAC1HDAC8HDAC6ALDH1A1PDE4B
SCHEMBL31558487 0.73 PDE4B (0.63) HDAC1HDAC8HDAC6ALDH1A1PDE4B

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
US-8796300-B2 Therapeutic compounds RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2014-08-05 US disclosed
US-20120238595-A1 THERAPEUTIC COMPOUNDS UNIVERSITY OF MEDICINE AND DENTISTRY OF NEW JERSEY (US) 2012-09-20 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-20120238595-A1 THERAPEUTIC COMPOUNDS CCNY, MKI67, MCL1 HDAC1 201/4885HDAC8 685/4885HDAC6 197/4885

“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.