SCHEMBL9969446

SCHEMBL9969446

CC(C)(C)CCc1ccc(OC(F)(F)F)cc1

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 5/20 0.48
SLC6A3 Q01959 4/20 0.48
ALDH1A1 P00352 1/20 0.46
TSHR P16473 1/20 0.46
DAO P14920 1/20 0.45
EPHX2 P34913 2/20 0.43
NR1H4 Q96RI1 1/20 0.43
GPR84 Q9NQS5 1/20 0.43
PPARA Q07869 1/20 0.41
BCHE P06276 1/20 0.41
ACHE P22303 1/20 0.41
GRIN2B Q13224 1/20 0.41
LTA4H P09960 1/20 0.40
EPHX1 P07099 1/20 0.40

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
SCHEMBL15355204 0.84 PPARA (0.43) SLC6A4SLC6A3PPARA
SCHEMBL1912680 0.80 ALDH1A1 (0.49) SLC6A4SLC6A3ALDH1A1TSHRDAO
SCHEMBL9062148 0.80 TSHR (0.53) SLC6A4SLC6A3ALDH1A1TSHRDAO
SCHEMBL1687455 0.80 TSHR (0.53) SLC6A4SLC6A3ALDH1A1TSHRDAO
SCHEMBL26278014 0.80 EPHX2 (0.53) SLC6A4SLC6A3ALDH1A1TSHRDAO
SCHEMBL7561099 0.79 FFAR1 (0.41) ALDH1A1PPARALTA4H
SCHEMBL12061947 0.79 CHRM2 (0.56) DAOPPARAGRIN2B
SCHEMBL9062440 0.78 GRIN2B (0.56) ALDH1A1TSHRDAOGPR84GRIN2B
SCHEMBL9060027 0.78 TSHR (0.51) SLC6A4SLC6A3ALDH1A1TSHRDAO
SCHEMBL9061480 0.78 BCHE (0.56) SLC6A4SLC6A3ALDH1A1TSHRDAO

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180066007-A1 Macrocyclic Compounds And Methods Of Making And Using The Same BioVersys AG (CH) 2018-03-08 US disclosed
US-20180066007-A1 Macrocyclic Compounds And Methods Of Making And Using The Same BioVersys AG (CH) 2018-03-08 US disclosed
US-20150158901-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME BioVersys AG (CH) 2015-06-11 US disclosed
US-20150158901-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME BioVersys AG (CH) 2015-06-11 US disclosed
US-8841263-B2 Macrocyclic compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2014-09-23 US disclosed
US-8841263-B2 Macrocyclic compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2014-09-23 US disclosed
US-20120252747-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME SILICON VALLEY BANK 2012-10-04 US disclosed
US-20120252747-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME SILICON VALLEY BANK 2012-10-04 US disclosed
US-8202843-B2 Macrocyclic compounds and methods of making and using the same RIB-X PHARMACEUTICALS, INC. (US) 2012-06-19 US disclosed
US-8202843-B2 Macrocyclic compounds and methods of making and using the same RIB-X PHARMACEUTICALS, INC. (US) 2012-06-19 US disclosed
WO-2011044375-A2 APOGOSSYPOLONE DERIVATIVES AS ANTICANCER AGENTS SANFORD-BURNHAM MEDICAL RESEARCH INSTITUTE (US) 2011-04-14 WO disclosed
WO-2009107799-A1 PROCESS FOR PRODUCTION OF THIOPHENE COMPOUND AND INTERMEDIATE THEREOF 日産化学工業株式会社 (JP) 2009-09-03 WO disclosed
US-20080045585-A1 Macrocyclic Compounds And Methods Of Making And Using The Same BioVersys AG (CH) 2008-02-21 US disclosed
US-20080045585-A1 Macrocyclic Compounds And Methods Of Making And Using The Same BioVersys AG (CH) 2008-02-21 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 (4 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-20150158901-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME CCNO, PTGDR, CCNE1 SLC6A4 2097/4885SLC6A3 1173/4885ALDH1A1 2970/4885
US-20120252747-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME CCNO, PTGDR, CCNE1 SLC6A4 2097/4885SLC6A3 1173/4885ALDH1A1 2970/4885
US-20080045585-A1 Macrocyclic Compounds And Methods Of Making And Using The Same VIP, PROKR1, PGC SLC6A4 3275/4885SLC6A3 3350/4885ALDH1A1 3986/4885
US-20180066007-A1 Macrocyclic Compounds And Methods Of Making And Using The Same CCNO, PTGDR, CCNE1 SLC6A4 2097/4885SLC6A3 1173/4885ALDH1A1 2970/4885

“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.