SCHEMBL543331

SCHEMBL543331

CCn1cc2c(C(=O)OC)c(Br)ccc2n1

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.46
KDM4E B2RXH2 6/20 0.46
MEN1 O00255 5/20 0.46
KMT2A Q03164 5/20 0.46
NPC1 O15118 7/20 0.43
SMN1; SMN2 Q16637 7/20 0.43
GAA P10253 2/20 0.43
LMNA P02545 2/20 0.42
RAB9A P51151 5/20 0.40
MAPT P10636 3/20 0.40
HTT P42858 5/20 0.38
HPGD P15428 2/20 0.38
HSD17B10 Q99714 2/20 0.38
MAPK1 P28482 1/20 0.38
TSHR P16473 1/20 0.37
POLB P06746 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.36
NR4A2 P43354 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
SCHEMBL31431386 0.90 KMT2A (0.39) ALDH1A1KDM4EMEN1KMT2ANPC1
SCHEMBL544050 0.82 TSHR (0.39) ALDH1A1KDM4EMEN1KMT2ANPC1
SCHEMBL25103100 0.76 KDM4E (0.51) ALDH1A1KDM4EMEN1KMT2ANPC1
SCHEMBL28786064 0.76 NPC1 (0.40) ALDH1A1KDM4EMEN1KMT2ANPC1
SCHEMBL28786067 0.74 SMN1; SMN2 (0.41) ALDH1A1KDM4EMEN1KMT2ANPC1
SCHEMBL2588229 0.73 KDM4E (0.46) ALDH1A1KDM4EMEN1KMT2ANPC1
SCHEMBL25103404 0.73 NPC1 (0.41) ALDH1A1KDM4EMEN1KMT2ANPC1
SCHEMBL18283686 0.72 KDM4E (0.51) ALDH1A1KDM4ENPC1SMN1; SMN2GAA
SCHEMBL20719264 0.72 NPC1 (0.36) ALDH1A1KDM4EMEN1KMT2ANPC1
SCHEMBL21631557 0.72 PTPN11 (0.38) ALDH1A1KDM4EMEN1KMT2ANPC1

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 8 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-8110585-B2 Bicyclic compound and pharmaceutical use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-02-07 US disclosed
US-8110585-B2 Bicyclic compound and pharmaceutical use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-02-07 US disclosed
US-8110585-B2 Bicyclic compound and pharmaceutical use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-02-07 US disclosed
US-20100130538-A1 BICYCLIC COMPOUND AND PHARMACEUTICAL USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED 2010-05-27 US disclosed
US-20100130538-A1 BICYCLIC COMPOUND AND PHARMACEUTICAL USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED 2010-05-27 US 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 ALDH1A1 1431/4885KDM4E 2179/4885MEN1 191/4885

“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.