SCHEMBL658780

SCHEMBL658780

Cc1nc2cc(C(=O)NCCN3CCOCC3)ncn2c1-c1ccnc(C2(c3ccc(C(=O)NO)cc3)CC2)n1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGDS O60760 3/20 0.40
POLB P06746 1/20 0.39
CD274 Q9NZQ7 1/20 0.39
KDM4E B2RXH2 3/20 0.38
HTT P42858 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
ALDH1A1 P00352 2/20 0.38
USP2 O75604 1/20 0.37
GLA P06280 1/20 0.37
GAA P10253 1/20 0.37
HPGD P15428 1/20 0.37
CASP1 P29466 1/20 0.37
CASP7 P55210 1/20 0.37
HSD17B10 Q99714 1/20 0.37
HDAC3 O15379 1/20 0.37
HDAC4 P56524 1/20 0.37
HDAC1 Q13547 1/20 0.37
HDAC7 Q8WUI4 1/20 0.37
HDAC2 Q92769 1/20 0.37
HDAC10 Q969S8 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
SCHEMBL3352574 0.90 POLB (0.43) HPGDSPOLBCD274KDM4EHTT
SCHEMBL658592 0.88 HPGDS (0.43) HPGDSPOLBCD274KDM4EALDH1A1
SCHEMBL658786 0.82 HDAC1 (0.45) ALDH1A1HDAC3HDAC1HDAC2HDAC10
SCHEMBL655677 0.82 CCNE1 (0.33) HDAC3HDAC1HDAC2HDAC6
SCHEMBL658497 0.79 CDK4 (0.36) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL658254 0.79 HDAC1 (0.48) HPGDSKDM4EALDH1A1USP2GLA
SCHEMBL659399 0.78 CCNE1 (0.33) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL658165 0.77 HDAC1 (0.50) HPGDSKDM4EALDH1A1USP2GLA
SCHEMBL657216 0.77 CDK2 (0.37) HDAC3HDAC1HDAC7HDAC2HDAC8
SCHEMBL3354824 0.76 POLB (0.44) HPGDSPOLBCD274HTTALDH1A1

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 HPGDS 636/4885POLB 718/4885CD274 4262/4885

“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.