SCHEMBL730690

SCHEMBL730690

O=C1CC2(CCN(C(=O)c3cc4c(C(F)F)nn(-c5ccccn5)c4s3)CC2)Oc2ccc(-c3nnn[nH]3)cc21

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACACB O00763 9/20 0.38
HDAC3 O15379 1/20 0.35
HDAC4 P56524 1/20 0.35
HDAC1 Q13547 1/20 0.35
HDAC7 Q8WUI4 1/20 0.35
HDAC2 Q92769 1/20 0.35
HDAC10 Q969S8 1/20 0.35
HDAC11 Q96DB2 1/20 0.35
HDAC8 Q9BY41 1/20 0.35
HDAC6 Q9UBN7 1/20 0.35
HDAC9 Q9UKV0 1/20 0.35
HDAC5 Q9UQL6 1/20 0.35
ALDH1A1 P00352 2/20 0.35
MAPT P10636 2/20 0.35
HPGD P15428 2/20 0.35
TSHR P16473 2/20 0.35
SMN1; SMN2 Q16637 2/20 0.35
ESR1 P03372 1/20 0.35
CREBBP Q92793 1/20 0.35
HSD17B10 Q99714 1/20 0.35

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
SCHEMBL733415 0.90 TSHR (0.46) ACACBALDH1A1MAPTHPGDTSHR
SCHEMBL14151406 0.90 ACACB (0.39) ACACBHDAC3HDAC4HDAC1HDAC7
SCHEMBL730568 0.90 TSHR (0.45) ACACBALDH1A1MAPTHPGDTSHR
SCHEMBL730567 0.90 TSHR (0.45) ACACBALDH1A1MAPTHPGDTSHR
SCHEMBL730824 0.90 TSHR (0.42) ACACBHDAC3HDAC4HDAC1HDAC7
SCHEMBL731943 0.89 ACACB (0.38) ACACBHDAC3HDAC4HDAC1HDAC7
SCHEMBL732641 0.81 HDAC3 (0.42) ACACBHDAC3HDAC4HDAC1HDAC7
SCHEMBL733374 0.77 HDAC3 (0.41) ACACBHDAC3HDAC4HDAC1HDAC7
SCHEMBL742125 0.77 TSHR (0.48) ACACBHDAC3HDAC4HDAC1HDAC7
SCHEMBL309173 0.77 ACACB (0.42) ACACBALDH1A1HPGDHSD17B10NPSR1

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
EP-2120569-B1 SPIROCHROMANON DERIVATIVES MERCK SHARP & DOHME (US) 2013-08-14 EP claimed
US-8138197-B2 Spirochromanon derivatives MSD K.K. (JP) 2012-03-20 US claimed
EP-2120569-A2 SPIROCHROMANON DERIVATIVES Merck & Co., Inc. (US) 2009-11-25 EP claimed
US-20090270436-A1 SPIROCHROMANON DERIVATIVES MERCK SHARP & DOHME LLC 2009-10-29 US claimed
WO-2008088692-A2 SPIROCHROMANON DERIVATIVES MERCK & CO., INC. (US) 2008-07-24 WO claimed
EP-2120569-B1 SPIROCHROMANON DERIVATIVES MERCK SHARP & DOHME (US) 2013-08-14 EP disclosed
US-8138197-B2 Spirochromanon derivatives MSD K.K. (JP) 2012-03-20 US disclosed
US-8138197-B2 Spirochromanon derivatives MSD K.K. (JP) 2012-03-20 US disclosed
US-8138197-B2 Spirochromanon derivatives MSD K.K. (JP) 2012-03-20 US disclosed
EP-2120569-A2 SPIROCHROMANON DERIVATIVES Merck & Co., Inc. (US) 2009-11-25 EP disclosed
US-20090270436-A1 SPIROCHROMANON DERIVATIVES MERCK SHARP & DOHME LLC 2009-10-29 US disclosed
US-20090270436-A1 SPIROCHROMANON DERIVATIVES MERCK SHARP & DOHME LLC 2009-10-29 US disclosed
US-20090270436-A1 SPIROCHROMANON DERIVATIVES MERCK SHARP & DOHME LLC 2009-10-29 US disclosed
WO-2008088692-A2 SPIROCHROMANON DERIVATIVES MERCK & CO., INC. (US) 2008-07-24 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-20090270436-A1 SPIROCHROMANON DERIVATIVES AKR1C3, CBR3, AKR1C4 ACACB 77/4885HDAC3 107/4885HDAC4 948/4885

“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.