SCHEMBL916105

SCHEMBL916105

O=C(NC1CCN(CCN2CCCCCC2)CC1)c1cc2c(OCC3CC3)cccc2[nH]1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.45
HSD17B10 Q99714 1/20 0.45
KMT2A Q03164 1/20 0.43
DRD2 P14416 6/20 0.42
DRD3 P35462 6/20 0.42
HTR4 Q13639 1/20 0.42
HTR1A P08908 2/20 0.41
HTR2A P28223 1/20 0.41
HTR7 P34969 3/20 0.41
PDGFRB P09619 1/20 0.41
FLT3 P36888 1/20 0.41
PARP1 P09874 2/20 0.41
PARP2 Q9UGN5 1/20 0.41
SYK P43405 1/20 0.40
RHEB Q15382 1/20 0.40
CYP2D6 P10635 2/20 0.40
HTR1D P28221 2/20 0.40
HTR1B P28222 2/20 0.40
GUCY1B2 O75343 1/20 0.40
GUCY1A2 P33402 1/20 0.40

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
SCHEMBL913772 0.97 KDM4E (0.44) KDM4EHSD17B10KMT2ADRD2DRD3
SCHEMBL915770 0.93 DRD2 (0.42) KMT2ADRD2DRD3HTR1AHTR2A
SCHEMBL913607 0.91 KMT2A (0.42) KMT2ADRD2DRD3HTR1AHTR2A
SCHEMBL913418 0.91 KMT2A (0.42) KMT2ADRD2DRD3HTR1AHTR2A
SCHEMBL913758 0.89 KMT2A (0.41) KDM4EHSD17B10KMT2ADRD2DRD3
SCHEMBL913352 0.88 KMT2A (0.56) KDM4EHSD17B10KMT2ADRD2DRD3
SCHEMBL914256 0.87 KMT2A (0.44) KDM4EHSD17B10KMT2ADRD2DRD3
SCHEMBL913937 0.87 SRD5A2 (0.56) KDM4EHSD17B10KMT2AHTR1AHTR7
SCHEMBL914473 0.87 KMT2A (0.44) KDM4EHSD17B10KMT2ADRD2DRD3
SCHEMBL914151 0.87 HTR7 (0.45) KDM4EHSD17B10KMT2ADRD2DRD3

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 KDM4E 4266/4885HSD17B10 2416/4885KMT2A 4109/4885
US-20070155721-A1 Chemokine receptor antagonists ACKR3, CXCR2, CXCR4 KDM4E 4275/4885HSD17B10 2378/4885KMT2A 4125/4885

“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.