SCHEMBL2802675

SCHEMBL2802675

O=S(=O)(NC1CCc2c(cnc3[nH]ncc23)C1)c1ccc(Br)cc1Br

nearest known ligand 0.34

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HDAC8 Q9BY41 3/20 0.34
MCHR1 Q99705 3/20 0.34
ADRA2A P08913 2/20 0.34
NPY5R Q15761 2/20 0.34
CTSL P07711 2/20 0.33
CTSS P25774 2/20 0.33
CTSK P43235 2/20 0.33
HTR1A P08908 2/20 0.33
HTR7 P34969 2/20 0.33
MAPT P10636 1/20 0.33
CTSB P07858 1/20 0.33
PAK1 Q13153 4/20 0.32
KDM4E B2RXH2 1/20 0.31
TRPV1 Q8NER1 1/20 0.31
CTSC P53634 1/20 0.31
EPHX2 P34913 1/20 0.30
RB1 P06400 1/20 0.30

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
SCHEMBL2805651 0.90 HDAC8 (0.42) HDAC8MCHR1ADRA2ANPY5RMAPT
SCHEMBL2803256 0.90 HDAC8 (0.42) HDAC8MAPTPAK1EPHX2RB1
SCHEMBL2804988 0.88 MCHR1 (0.37) HDAC8MCHR1ADRA2ANPY5RPAK1
SCHEMBL2803943 0.86 L3MBTL1 (0.41) HDAC8
SCHEMBL2803283 0.82 L3MBTL1 (0.35) PAK1
SCHEMBL2802123 0.82 HDAC8 (0.50) HDAC8MAPTPAK1
SCHEMBL2803946 0.82 HDAC8 (0.50) HDAC8PAK1RB1
SCHEMBL2806649 0.81 HDAC8 (0.40) HDAC8RB1
SCHEMBL2805612 0.81 HDAC8 (0.40) HDAC8
SCHEMBL2806698 0.81 HDAC8 (0.40) HDAC8MAPTPAK1KDM4ERB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8263610-B2 Substituted imidazolyl-5,6-dihydrobenzo[N]isoquinoline compounds ARQULE, INC. (US) 2012-09-11 US disclosed
US-8263610-B2 Substituted imidazolyl-5,6-dihydrobenzo[N]isoquinoline compounds ARQULE, INC. (US) 2012-09-11 US disclosed
US-8263610-B2 Substituted imidazolyl-5,6-dihydrobenzo[N]isoquinoline compounds ARQULE, INC. (US) 2012-09-11 US disclosed
US-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS ARQULE, INC. (US) 2010-09-23 US disclosed
US-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS ARQULE, INC. (US) 2010-09-23 US disclosed
US-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS ARQULE, INC. (US) 2010-09-23 US disclosed
WO-2010078427-A1 SUBSTITUTED PYRAZOLO [3, 4-B] PYRIDINE COMPOUNDS ARQULE, INC. (US) 2010-07-08 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-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS NQO1, IDH3B, IDH1 HDAC8 615/4885MCHR1 4757/4885ADRA2A 2327/4885

“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.