SCHEMBL657000

SCHEMBL657000

O=C(NO)c1cccc(C2(c3nccc(-c4cnc5cnccn45)n3)CC2)c1

nearest known ligand 0.43

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 6/20 0.43
HDAC6 Q9UBN7 6/20 0.39
DDR1 Q08345 11/20 0.39
KIT P10721 8/20 0.39
ABL1 P00519 7/20 0.39
BCR P11274 7/20 0.39
DDR2 Q16832 6/20 0.36
HDAC2 Q92769 2/20 0.35
KDM1A O60341 1/20 0.35
CDK2 P24941 1/20 0.35
HDAC8 Q9BY41 4/20 0.35
HDAC7 Q8WUI4 1/20 0.35
HDAC9 Q9UKV0 1/20 0.35
HDAC3 O15379 1/20 0.34
NCOR1 O75376 1/20 0.34

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
SCHEMBL3348365 0.91 HDAC1 (0.44) HDAC1HDAC6CDK2
SCHEMBL658194 0.80 HDAC1 (0.47) HDAC1HDAC6CDK2
SCHEMBL3357662 0.77 CDK2 (0.50) HDAC1CDK2
SCHEMBL658310 0.76 CDK2 (0.37) HDAC1HDAC6HDAC2KDM1ACDK2
SCHEMBL3353423 0.75 PKM (0.47) HDAC1HDAC6HDAC8HDAC7HDAC9
SCHEMBL656671 0.74 MAP4K1 (0.39) HDAC1
SCHEMBL3348431 0.74 HDAC6 (0.42) HDAC1HDAC6HDAC2HDAC8HDAC7
SCHEMBL3348703 0.72 HDAC1 (0.43) HDAC1HDAC6ABL1BCRHDAC2
SCHEMBL700725 0.72 CAMK2D (0.56) HDAC1HDAC6HDAC2CDK2HDAC8
SCHEMBL659209 0.70 HDAC6 (0.57) HDAC1HDAC6ABL1BCRHDAC2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120045412-A1 CYCLOALKYLIDENE AND HETEROCYCLOALKYLIDENE INHIBITOR COMPOUNDS GILEAD SCIENCES, INC. (US) 2012-02-23 US claimed

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-20120045412-A1 CYCLOALKYLIDENE AND HETEROCYCLOALKYLIDENE INHIBITOR COMPOUNDS HDAC1, HDAC11, HDAC2 HDAC1 1/4885HDAC6 7/4885DDR1 2938/4885

“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.