SCHEMBL2804988

SCHEMBL2804988

O=S(=O)(NC1CCc2c(cnc3[nH]ncc23)C1)c1ccc(Br)cc1C(F)(F)F

nearest known ligand 0.37

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MCHR1 Q99705 3/20 0.37
ADRA2A P08913 2/20 0.37
NPY5R Q15761 2/20 0.37
PFKFB3 Q16875 1/20 0.35
CNR2 P34972 8/20 0.33
HDAC8 Q9BY41 4/20 0.33
PPARG P37231 1/20 0.33
CNR1 P21554 4/20 0.32
WNT3 P56703 1/20 0.32
SFRP1 Q8N474 1/20 0.32
SLC22A12 Q96S37 1/20 0.31
PAK1 Q13153 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 0.88 HDAC8 (0.42) MCHR1ADRA2ANPY5RHDAC8PAK1
SCHEMBL2802675 0.88 HDAC8 (0.34) MCHR1ADRA2ANPY5RHDAC8PAK1
SCHEMBL2803100 0.87 SLC22A12 (0.38) WNT3SFRP1SLC22A12
SCHEMBL2803256 0.83 HDAC8 (0.42) HDAC8PAK1
SCHEMBL2802939 0.82 HDAC8 (0.39) CNR2HDAC8PPARGCNR1PAK1
SCHEMBL2803943 0.82 L3MBTL1 (0.41) HDAC8
SCHEMBL2803946 0.81 HDAC8 (0.50) HDAC8PAK1
SCHEMBL2804187 0.80 CYP3A4 (0.44) HDAC8
SCHEMBL2804161 0.80 ALDH1A1 (0.39) HDAC8PAK1
SCHEMBL2806129 0.79 KCNH2 (0.41) HDAC8PAK1

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 MCHR1 4757/4885ADRA2A 2327/4885NPY5R 1426/4885

“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.