SCHEMBL916108

SCHEMBL916108

COc1ccc(-c2cccc3[nH]c(C(=O)NC4CCN(C[C@H](C)N5CCC(O)CC5)CC4)cc23)cc1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TLR9 Q9NR96 3/20 0.44
TLR8 Q9NR97 3/20 0.44
TLR7 Q9NYK1 3/20 0.44
SLC2A1 P11166 2/20 0.43
HSP90AA1 P07900 1/20 0.42
HSP90AB1 P08238 1/20 0.42
PDK1 Q15118 1/20 0.42
DYRK1A Q13627 3/20 0.41
WNT1 P04628 2/20 0.41
KMT2A Q03164 2/20 0.41
DRD4 P21917 2/20 0.41
SMN1; SMN2 Q16637 1/20 0.40
ACHE P22303 2/20 0.39
DRD2 P14416 1/20 0.39
DRD3 P35462 1/20 0.39
CYP51A1 Q16850 1/20 0.38
PARP1 P09874 1/20 0.38

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
SCHEMBL915180 0.92 DYRK1A (0.40) TLR9TLR8TLR7SLC2A1DYRK1A
SCHEMBL914166 0.89 DRD4 (0.44) SLC2A1DYRK1AWNT1KMT2ADRD4
SCHEMBL4541737 0.88 SLC2A1 (0.39) TLR9TLR8TLR7SLC2A1HSP90AA1
SCHEMBL914740 0.83 KDM4E (0.49) DYRK1AKMT2ADRD4SMN1; SMN2ACHE
SCHEMBL915626 0.82 SMN1; SMN2 (0.59) KMT2ADRD4SMN1; SMN2ACHE
SCHEMBL914856 0.82 KMT2A (0.43) TLR9TLR8TLR7SLC2A1KMT2A
SCHEMBL914477 0.81 HTR7 (0.42) DYRK1AWNT1KMT2ASMN1; SMN2DRD2
SCHEMBL914281 0.81 DRD4 (0.41) SLC2A1DYRK1AKMT2ADRD4SMN1; SMN2
SCHEMBL6966091 0.81 DRD4 (0.41) SLC2A1DYRK1AKMT2ADRD4SMN1; SMN2
SCHEMBL913866 0.81 KMT2A (0.42) TLR9TLR8TLR7SLC2A1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110015180-A1 Chemokine receptor antagonists NOVARTIS AG (CH) 2011-01-20 US claimed
US-8183366-B2 Chemokine receptor antagonists NOVARTIS AG (CH) 2012-05-22 US disclosed
US-8183366-B2 Chemokine receptor antagonists NOVARTIS AG (CH) 2012-05-22 US disclosed
US-20110015180-A1 Chemokine receptor antagonists NOVARTIS AG (CH) 2011-01-20 US disclosed
US-20110015180-A1 Chemokine receptor antagonists NOVARTIS AG (CH) 2011-01-20 US disclosed
US-20110015180-A1 Chemokine receptor antagonists NOVARTIS AG (CH) 2011-01-20 US disclosed
US-7858781-B2 Chemokine receptor antagonists NOVARTIS AG (CH) 2010-12-28 US disclosed
US-7858781-B2 Chemokine receptor antagonists NOVARTIS AG (CH) 2010-12-28 US disclosed
EP-1720859-B1 CHEMOKINE RECEPTOR ANTAGONISTS NOVARTIS AG (CH) 2009-12-23 EP disclosed
US-20070155721-A1 Chemokine receptor antagonists NOVARTIS AG (CH) 2007-07-05 US disclosed
US-20070155721-A1 Chemokine receptor antagonists NOVARTIS AG (CH) 2007-07-05 US 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 (2 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-20110015180-A1 Chemokine receptor antagonists ACKR3, CXCR2, CXCR4 TLR9 179/4885TLR8 521/4885TLR7 380/4885
US-20070155721-A1 Chemokine receptor antagonists ACKR3, CXCR2, CXCR4 TLR9 176/4885TLR8 526/4885TLR7 387/4885

“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.