SCHEMBL196949

SCHEMBL196949

O=C(O)c1ccc(C2(C(=O)O)CCOCC2)cc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.56
ALDH1A1 P00352 2/20 0.49
AKR1C1 Q04828 1/20 0.47
MAPT P10636 2/20 0.47
NPC1 O15118 1/20 0.47
CYP2C9 P11712 1/20 0.47
CYP2C19 P33261 1/20 0.47
RAB9A P51151 1/20 0.47
TDP1 Q9NUW8 1/20 0.47
HDAC1 Q13547 4/20 0.46
TSHR P16473 3/20 0.45
LMNA P02545 2/20 0.45
NPSR1 Q6W5P4 2/20 0.45
MAP4K4 O95819 1/20 0.45
HDAC3 O15379 1/20 0.45
HDAC7 Q8WUI4 1/20 0.45
HDAC2 Q92769 1/20 0.45
HDAC8 Q9BY41 1/20 0.45
TP53 P04637 1/20 0.43
RXRA P19793 3/20 0.41

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
SCHEMBL196946 0.86 POLB (0.53) POLBALDH1A1MAPTNPC1CYP2C9
SCHEMBL23920041 0.83 AKR1C1 (0.68) ALDH1A1AKR1C1HDAC1TSHRMAP4K4
SCHEMBL1627580 0.83 AKR1C1 (0.68) ALDH1A1AKR1C1MAPTNPC1CYP2C9
SCHEMBL2325209 0.82 HDAC1 (0.55) POLBALDH1A1AKR1C1MAPTNPC1
SCHEMBL22090138 0.82 HDAC1 (0.53) POLBALDH1A1AKR1C1MAPTNPC1
SCHEMBL15897259 0.82 ALDH1A1 (0.49) POLBALDH1A1AKR1C1MAPTNPC1
SCHEMBL16897539 0.82 LMNA (0.60) POLBALDH1A1AKR1C1MAPTNPC1
SCHEMBL166581 0.82 APP (0.50) ALDH1A1AKR1C1MAPTNPC1CYP2C9
SCHEMBL1625869 0.82 MAP4K4 (0.61) POLBALDH1A1AKR1C1TSHRLMNA
SCHEMBL23920042 0.81 AKR1C1 (0.66) AKR1C1HDAC1TSHRMAP4K4TP53

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 6 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 disclosed
US-20120045412-A1 CYCLOALKYLIDENE AND HETEROCYCLOALKYLIDENE INHIBITOR COMPOUNDS GILEAD SCIENCES, INC. (US) 2012-02-23 US disclosed
US-8088771-B2 Cycloalkylidene and heterocycloalkylidene inhibitor compounds GILEAD SCIENCES, INC. (US) 2012-01-03 US disclosed
EP-2326622-A1 CYCLOALKYLIDENE AND HETEROCYCLOALKYLIDENE HISTONE DEACETYLASE INHIBITOR COMPOUNDS GILEAD SCIENCES, INC. (US) 2011-06-01 EP disclosed
WO-2010014611-A1 CYCLOALKYLIDENE AND HETEROCYCLOALKYLIDENE HISTONE DEACETYLASE INHIBITOR COMPOUNDS GILEAD COLORADO, INC. (US) 2010-02-04 WO disclosed
US-20100022543-A1 CYCLOALKYLIDENE AND HETEROCYCLOALKYLIDENE INHIBITOR COMPOUNDS GILEAD SCIENCES, INC. 2010-01-28 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 (2 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 POLB 718/4885ALDH1A1 957/4885AKR1C1 1595/4885
US-20100022543-A1 CYCLOALKYLIDENE AND HETEROCYCLOALKYLIDENE INHIBITOR COMPOUNDS HDAC1, HDAC11, HDAC2 POLB 718/4885ALDH1A1 957/4885AKR1C1 1595/4885

“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.