SCHEMBL196678

SCHEMBL196678

Cc1nc2cc(C(=O)NCCN3CCOCC3)ccn2c1-c1csc(C2(c3ccc(C(=O)Nc4ccccc4N)cc3)CCOCC2)n1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK14 Q16539 1/20 0.42
HDAC1 Q13547 6/20 0.42
HPGDS O60760 1/20 0.40
ALDH1A1 P00352 2/20 0.40
GAA P10253 2/20 0.40
BCL3 P20749 2/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2C19 P33261 1/20 0.40
KDM4E B2RXH2 1/20 0.39
USP2 O75604 1/20 0.39
GLA P06280 1/20 0.39
HPGD P15428 1/20 0.39
CASP1 P29466 1/20 0.39
CASP7 P55210 1/20 0.39
HSD17B10 Q99714 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.38
POLB P06746 1/20 0.38
KCNH2 Q12809 1/20 0.38
KIT P10721 1/20 0.38

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
SCHEMBL3356510 0.98 MAPK14 (0.42) MAPK14HDAC1HPGDSALDH1A1GAA
SCHEMBL3356058 0.97 MAPK14 (0.42) MAPK14HDAC1HPGDSALDH1A1GAA
SCHEMBL197903 0.91 HDAC1 (0.42) MAPK14HDAC1HPGDSALDH1A1GAA
SCHEMBL198502 0.91 HDAC1 (0.41) HDAC1SMN1; SMN2KCNH2
SCHEMBL196470 0.90 POLB (0.43) HDAC1HPGDSALDH1A1CYP1A2CYP2D6
SCHEMBL3357396 0.89 HDAC1 (0.42) MAPK14HDAC1HPGDSALDH1A1GAA
SCHEMBL196688 0.88 HDAC1 (0.43) HDAC1KCNH2
SCHEMBL197641 0.88 HDAC1 (0.48) MAPK14HDAC1
SCHEMBL3355078 0.88 HDAC1 (0.42) MAPK14HDAC1HPGDSALDH1A1GAA
SCHEMBL3354824 0.88 POLB (0.44) HDAC1HPGDSALDH1A1CYP1A2CYP2D6

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-8088771-B2 Cycloalkylidene and heterocycloalkylidene inhibitor compounds GILEAD SCIENCES, INC. (US) 2012-01-03 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 MAPK14 2194/4885HDAC1 1/4885HPGDS 636/4885

“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.