SCHEMBL2779451

SCHEMBL2779451

O=C(O)/C=C/c1cccc2nc(C(F)(F)F)cn12

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TBXAS1 P24557 1/20 0.39
HDAC4 P56524 4/20 0.37
TGFBR1 P36897 1/20 0.36
KDM4E B2RXH2 2/20 0.34
ALDH1A1 P00352 2/20 0.34
RXRA P19793 1/20 0.34
RXRB P28702 1/20 0.34
RXRG P48443 1/20 0.34
HCAR2 Q8TDS4 2/20 0.34
HDAC3 O15379 1/20 0.34
TNKS O95271 1/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC7 Q8WUI4 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC10 Q969S8 1/20 0.34
HDAC11 Q96DB2 1/20 0.34
HDAC8 Q9BY41 1/20 0.34
TNKS2 Q9H2K2 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
HDAC9 Q9UKV0 1/20 0.34

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
SCHEMBL2779454 1.00 TBXAS1 (0.39) TBXAS1HDAC4TGFBR1KDM4EALDH1A1
SCHEMBL543321 0.81 GAA (0.43) KDM4ESMN1; SMN2NPC1RAB9AMAPK1
SCHEMBL2779586 0.80 TBXAS1 (0.41) TBXAS1HDAC4KDM4EALDH1A1HCAR2
SCHEMBL2779593 0.80 TBXAS1 (0.41) TBXAS1HDAC4KDM4EALDH1A1HCAR2
SCHEMBL543322 0.77 EPHX2 (0.36) TBXAS1HDAC4TGFBR1ALDH1A1P2RX7
SCHEMBL24583773 0.69 HSD17B10 (0.36) HDAC4TGFBR1KDM4EALDH1A1HPGD
SCHEMBL29936022 0.69 RAB9A (0.44) KDM4EALDH1A1SMN1; SMN2HPGDNPC1
SCHEMBL31417275 0.69 GRIN1 (0.39) ALDH1A1RXRASMN1; SMN2HSD17B10P2RX7
SCHEMBL543166 0.69 HSD17B10 (0.36) HDAC4KDM4EALDH1A1HPGDNPC1
SCHEMBL24583805 0.66 PTGS2 (0.38) KDM4EALDH1A1HPGDPOLBCYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2141150-B1 BICYCLIC COMPOUND AND PHARMACEUTICAL USE THEREOF TAKEDA PHARMACEUTICAL (JP) 2013-12-11 EP disclosed
US-20100130538-A1 BICYCLIC COMPOUND AND PHARMACEUTICAL USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED 2010-05-27 US disclosed
EP-2141150-A1 BICYCLIC COMPOUND AND PHARMACEUTICAL USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2010-01-06 EP 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-20100130538-A1 BICYCLIC COMPOUND AND PHARMACEUTICAL USE THEREOF MTNR1A, MTNR1B, XDH TBXAS1 514/4885HDAC4 1239/4885TGFBR1 3293/4885

“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.