SCHEMBL3348622

SCHEMBL3348622

Cc1nc2ccc(C(F)(F)F)cn2c1-c1csc(C2(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)n1

nearest known ligand 0.46

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 14/20 0.46
PTGS1 P23219 2/20 0.44
GABRD O14764 1/20 0.38
GABRB1 P18505 1/20 0.38
GABRA4 P48169 1/20 0.38
HDAC3 O15379 1/20 0.37
HDAC2 Q92769 1/20 0.37
HDAC8 Q9BY41 1/20 0.37
KDM4E B2RXH2 1/20 0.37
NPC1 O15118 1/20 0.37
PKM P14618 1/20 0.37
RAB9A P51151 1/20 0.37
SMN1; SMN2 Q16637 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
SCHEMBL3355420 0.97 HDAC1 (0.45) HDAC1PTGS1GABRDGABRB1GABRA4
SCHEMBL197062 0.95 HDAC1 (0.44) HDAC1PTGS1GABRDGABRB1GABRA4
SCHEMBL3352227 0.90 HDAC1 (0.44) HDAC1PTGS1HDAC2
SCHEMBL3352603 0.89 HDAC1 (0.58) HDAC1GABRDGABRB1GABRA4HDAC3
SCHEMBL3352482 0.89 HDAC1 (0.47) HDAC1GABRDGABRB1GABRA4HDAC3
SCHEMBL3348469 0.88 HDAC1 (0.46) HDAC1HDAC3HDAC2HDAC8
SCHEMBL196976 0.88 HDAC1 (0.56) HDAC1HDAC3HDAC2HDAC8KDM4E
SCHEMBL3350978 0.87 GABRD (0.37) HDAC1GABRDGABRB1GABRA4HDAC3
SCHEMBL3354590 0.87 HDAC1 (0.43) HDAC1PTGS1HDAC2
SCHEMBL3355317 0.87 HDAC1 (0.46) HDAC1GABRDGABRB1GABRA4HDAC3

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-8198299-B2 Cycloalkylidene and heterocycloalkylidene inhibitor compounds GILEAD SCIENCES, INC. (US) 2012-06-12 US claimed
US-20100022543-A1 CYCLOALKYLIDENE AND HETEROCYCLOALKYLIDENE INHIBITOR COMPOUNDS GILEAD SCIENCES, INC. 2010-01-28 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-20100022543-A1 CYCLOALKYLIDENE AND HETEROCYCLOALKYLIDENE INHIBITOR COMPOUNDS HDAC1, HDAC11, HDAC2 HDAC1 1/4885PTGS1 1507/4885GABRD 3316/4885

“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.