SCHEMBL3566006

SCHEMBL3566006

COc1ccccc1-c1nnc(C(F)c2ccc3cc(C(=O)O)sc3c2)o1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PPARD Q03181 2/20 0.39
CTSA P10619 4/20 0.39
GPR35 Q9HC97 2/20 0.39
ALDH1A1 P00352 3/20 0.39
IKBKB O14920 1/20 0.39
KMT2A Q03164 1/20 0.38
SMN1; SMN2 Q16637 3/20 0.38
KDM4E B2RXH2 2/20 0.38
LMNA P02545 2/20 0.38
HPGD P15428 2/20 0.38
TP53 P04637 2/20 0.38
RECQL P46063 1/20 0.38
HSD17B10 Q99714 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
MAPT P10636 2/20 0.38
NPC1 O15118 2/20 0.38
RAB9A P51151 2/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
POLB P06746 1/20 0.38
THRB P10828 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
SCHEMBL3570560 0.84 S1PR3 (0.44) ALDH1A1KMT2ASMN1; SMN2KDM4ELMNA
SCHEMBL2435361 0.80 PPARD (0.50) PPARDCTSAALDH1A1IKBKBKMT2A
SCHEMBL3575441 0.79 BCL2L1 (0.40) CTSAGPR35ALDH1A1KMT2AKDM4E
SCHEMBL3568098 0.77 HPGD (0.43) PPARDGPR35ALDH1A1KMT2ASMN1; SMN2
SCHEMBL3576539 0.76 TP53 (0.45) ALDH1A1KMT2ASMN1; SMN2KDM4EHPGD
SCHEMBL11615095 0.66 ALDH1A1 (0.58) GPR35ALDH1A1IKBKBKMT2ASMN1; SMN2
SCHEMBL25864745 0.65 NPC1 (0.57) ALDH1A1KMT2ASMN1; SMN2KDM4ELMNA
SCHEMBL19984846 0.65 PPARD (0.49) PPARDALDH1A1KMT2ASMN1; SMN2KDM4E
SCHEMBL26110187 0.64 GPR35 (0.53) GPR35ALDH1A1KMT2AKDM4EMAPT
SCHEMBL15697569 0.64 BCL2L1 (0.46) GPR35ALDH1A1KMT2ASMN1; SMN2KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090012075-A1 Fluorinated Arylamide Derivatives MERCK SHARP & DOHME CORP. 2009-01-08 US claimed
EP-1976511-A2 FLUORINATED ARYLAMIDE DERIVATIVES Merck & Co., Inc. (US) 2008-10-08 EP claimed
WO-2007087129-A2 FLUORINATED ARYLAMIDE DERIVATIVES MERCK & CO., INC. (US) 2007-08-02 WO claimed
US-7834034-B2 Benzothiophene derivatives MERCK SHARP & DOHME CORP. (US) 2010-11-16 US disclosed
EP-1874295-A4 BENZOTHIOPHENE DERIVATIVES MERCK & CO INC (US) 2009-08-12 EP disclosed
US-20090082308-A1 Benzothiophene derivatives MERCK SHARP & DOHME LLC 2009-03-26 US disclosed
US-20090012075-A1 Fluorinated Arylamide Derivatives MERCK SHARP & DOHME CORP. 2009-01-08 US disclosed
EP-1976511-A2 FLUORINATED ARYLAMIDE DERIVATIVES Merck & Co., Inc. (US) 2008-10-08 EP disclosed
EP-1874295-A1 BENZOTHIOPHENE DERIVATIVES Merck & Co., Inc. (US) 2008-01-09 EP disclosed
WO-2007087129-A2 FLUORINATED ARYLAMIDE DERIVATIVES MERCK & CO., INC. (US) 2007-08-02 WO disclosed
WO-2006115845-A1 BENZOTHIOPHENE DERIVATIVES MERCK & CO., INC. (US) 2006-11-02 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 (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-20090012075-A1 Fluorinated Arylamide Derivatives HDAC5, AADAC, HDAC6 PPARD 1166/4885CTSA 191/4885GPR35 1560/4885
US-20090082308-A1 Benzothiophene derivatives BRDT, HDAC5, BRPF3 PPARD 2214/4885CTSA 1132/4885GPR35 1639/4885

“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.