SCHEMBL2803100

SCHEMBL2803100

O=S(=O)(NC1CCc2c(cnc3[nH]ncc23)C1)c1ccccc1C(F)(F)F

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SLC22A12 Q96S37 9/20 0.38
CYP2C9 P11712 2/20 0.38
SLC22A6 Q4U2R8 2/20 0.38
SLC22A8 Q8TCC7 2/20 0.38
SLC22A11 Q9NSA0 2/20 0.38
SFRP1 Q8N474 4/20 0.37
WNT3 P56703 1/20 0.37
NR1H2 P55055 1/20 0.37
RB1 P06400 1/20 0.35
TRPV1 Q8NER1 1/20 0.35
CYP3A4 P08684 1/20 0.35
SLC40A1 Q9NP59 1/20 0.34
BRD4 O60885 1/20 0.34
HTR1A P08908 1/20 0.34
HTR7 P34969 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
SCHEMBL2804182 0.87 SGK1 (0.43) RB1
SCHEMBL2804988 0.87 MCHR1 (0.37) SLC22A12SFRP1WNT3
SCHEMBL2806003 0.86 MCHR1 (0.41) SLC22A12RB1SLC40A1BRD4
SCHEMBL2803149 0.85 ALDH1A1 (0.47) NR1H2RB1CYP3A4HTR1AHTR7
SCHEMBL2807827 0.85 PAK1 (0.36) NR1H2RB1BRD4
SCHEMBL2489862 0.83 RB1 (0.43) RB1HTR1AHTR7
SCHEMBL2806129 0.82 KCNH2 (0.41) RB1
SCHEMBL2805067 0.82 SGK1 (0.41) RB1SLC40A1
SCHEMBL2802818 0.82 SGK1 (0.40)
SCHEMBL2802939 0.81 HDAC8 (0.39) TRPV1CYP3A4

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 SLC22A12 2832/4885CYP2C9 1469/4885SLC22A6 2830/4885

“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.