SCHEMBL3168495

SCHEMBL3168495

COc1ccc(-c2ccccc2Br)cn1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 2/20 0.51
HSD17B1 P14061 1/20 0.50
HSD17B2 P37059 1/20 0.50
JAK2 O60674 1/20 0.48
MKNK1 Q9BUB5 1/20 0.47
MKNK2 Q9HBH9 1/20 0.47
FYN P06241 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
ALDH1A1 P00352 1/20 0.44
MAPK1 P28482 1/20 0.44
TDO2 P48775 1/20 0.43
OXTR P30559 2/20 0.43
RPS6KA3 P51812 1/20 0.43
BRD4 O60885 1/20 0.42
CREBBP Q92793 1/20 0.42
AVPR2 P30518 1/20 0.42
AVPR1A P37288 1/20 0.42
PDGFRB P09619 1/20 0.42
PDGFRA P16234 1/20 0.42
KCNH2 Q12809 1/20 0.42

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
SCHEMBL22660623 0.81 HSD17B1 (0.55) CYP2A6HSD17B1HSD17B2JAK2MKNK1
SCHEMBL13575392 0.81 L3MBTL1 (0.60) CYP2A6HSD17B1HSD17B2JAK2MKNK1
SCHEMBL10094614 0.81 CYP2A6 (0.61) CYP2A6HSD17B1HSD17B2JAK2MKNK1
SCHEMBL1422442 0.79 EPHB4 (0.55) CYP2A6HSD17B1HSD17B2JAK2MKNK1
SCHEMBL13575394 0.79 OXTR (0.53) CYP2A6HSD17B1HSD17B2JAK2MKNK1
SCHEMBL968733 0.79 CYP2A6 (0.51) CYP2A6HSD17B1HSD17B2JAK2MKNK1
SCHEMBL15563751 0.78 CYP2A6 (0.50) CYP2A6HSD17B1HSD17B2JAK2MKNK1
SCHEMBL3176320 0.78 CYP2A6 (0.58) CYP2A6HSD17B1HSD17B2JAK2MKNK1
SCHEMBL5820464 0.77 HSD17B1 (0.51) CYP2A6HSD17B1HSD17B2JAK2MKNK1
SCHEMBL10094329 0.77 CYP2A6 (0.49) CYP2A6HSD17B1HSD17B2JAK2MKNK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8273745-B2 Polycyclic acid compounds useful as CRTH2 antagonists and antiallergic agents ASTELLAS PHARMA INC (JP) 2012-09-25 US disclosed
CN-102442941-A Polycyclic acid compounds useful as crth2 antagonists and antiallergic agents ASTELLAS PHARMA INC 2012-05-09 CN disclosed
EP-2094662-B1 POLYCYCLIC ACID COMPOUNDS USEFUL AS CRTH2 ANTAGONISTS AND ANTIALLERGIC AGENTS ASTELLAS PHARMA INC (JP) 2012-04-11 EP disclosed
CN-101636386-A Polycyclic acid compounds useful as CRTH2 antagonists and antiallergic agents ASTELLAS PHARMA INC 2010-01-27 CN disclosed
US-20100009991-A1 POLYCYCLIC ACID COMPOUNDS USEFUL AS CRTH2 ANTAGONISTS AND ANTIALLERGIC AGENTS ASTELLAS PHARMA INC. (JP) 2010-01-14 US disclosed
EP-2094662-A1 POLYCYCLIC ACID COMPOUNDS USEFUL AS CRTH2 ANTAGONISTS AND ANTIALLERGIC AGENTS Astellas Pharma Inc. (JP) 2009-09-02 EP disclosed
WO-2008072784-A1 POLYCYCLIC ACID COMPOUNDS USEFUL AS CRTH2 ANTAGONISTS AND ANTIALLERGIC AGENTS ASTELLAS PHARMA INC. (JP) 2008-06-19 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-20100009991-A1 POLYCYCLIC ACID COMPOUNDS USEFUL AS CRTH2 ANTAGONISTS AND ANTIALLERGIC AGENTS HRH2, HRH1, HRH4 CYP2A6 4189/4885HSD17B1 1861/4885HSD17B2 1597/4885

“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.