SCHEMBL4161

SCHEMBL4161

CCOC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4C(O)CC=Cc4ccc(Oc5ccccc5)cc4)cc3)cc2)CC1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
IP6K1 Q92551 3/20 0.38
IP6K3 Q96PC2 3/20 0.38
IP6K2 Q9UHH9 3/20 0.38
BRD4 O60885 2/20 0.37
GAA P10253 1/20 0.36
ABCC3 O15438 1/20 0.36
ABCC4 O15439 1/20 0.36
ABCB11 O95342 1/20 0.36
CYP2C8 P10632 1/20 0.36
CYP2C9 P11712 1/20 0.36
ABCB4 P21439 1/20 0.36
LPAR1 Q92633 1/20 0.36
ABCC2 Q92887 1/20 0.36
SLCO1B3 Q9NPD5 1/20 0.36
SLCO1B1 Q9Y6L6 1/20 0.36
L3MBTL1 Q9Y468 2/20 0.34
ALDH1A1 P00352 5/20 0.33
NPC1 O15118 2/20 0.33
RAB9A P51151 2/20 0.33
SMN1; SMN2 Q16637 2/20 0.33

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
SCHEMBL4160 1.00 IP6K1 (0.38) IP6K1IP6K3IP6K2BRD4GAA
SCHEMBL13720123 0.94 BRD4 (0.40) IP6K1IP6K3IP6K2BRD4GAA
SCHEMBL6503 0.94 BRD4 (0.40) IP6K1IP6K3IP6K2BRD4GAA
SCHEMBL13489 0.91 BRD4 (0.37) IP6K1IP6K3IP6K2BRD4GAA
SCHEMBL14777943 0.91 BRD4 (0.37) IP6K1IP6K3IP6K2BRD4GAA
SCHEMBL4474 0.86 BRD4 (0.39) BRD4GAAABCC3ABCC4ABCB11
SCHEMBL13719961 0.86 BRD4 (0.39) BRD4GAAABCC3ABCC4ABCB11
SCHEMBL4534 0.85 MMP12 (0.38) IP6K1IP6K3IP6K2BRD4GAA
SCHEMBL1603874 0.82 ABCC3 (0.43) ABCC3ABCC4ABCB11CYP2C8CYP2C9
SCHEMBL1756 0.82 ABCC3 (0.43) ABCC3ABCC4ABCB11CYP2C8CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2483251-B1 POLYCYCLIC COMPOUNDS AS LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS AMIRA PHARMACEUTICALS INC (US) 2016-10-26 EP disclosed
US-8664220-B2 Polycyclic compounds as lysophosphatidic acid receptor antagonists AMIRA PHARMACEUTICALS, INC. (US) 2014-03-04 US disclosed
US-20130072490-A1 POLYCYCLIC COMPOUNDS AS LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS AMIRA PHARMACEUTICALS INC. (US) 2013-03-21 US disclosed
EP-2483251-A2 POLYCYCLIC COMPOUNDS AS LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS Amira Pharmaceuticals, Inc. (US) 2012-08-08 EP disclosed
WO-2011041462-A2 POLYCYCLIC COMPOUNDS AS LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS AMIRA PHARMACEUTICALS, INC. (US) 2011-04-07 WO 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 (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-20130072490-A1 POLYCYCLIC COMPOUNDS AS LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS LPAR1, LPAR2, LPAR4 IP6K1 376/4885IP6K3 414/4885IP6K2 299/4885

“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.