SCHEMBL913081

SCHEMBL913081

CC(C)Oc1cccc2[nH]c(C(=O)NC3CCN(CCN4CCC(O)CC4)CC3)cc12

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.43
PARP1 P09874 2/20 0.42
HTR7 P34969 5/20 0.41
HTR1A P08908 2/20 0.41
MEN1 O00255 1/20 0.41
RCE1 Q9Y256 1/20 0.41
ADRA2A P08913 1/20 0.41
ADRA2B P18089 1/20 0.41
ADRA2C P18825 1/20 0.41
ADRA1D P25100 1/20 0.41
ADRA1A P35348 1/20 0.41
ADRA1B P35368 1/20 0.41
NPC1 O15118 1/20 0.41
POLB P06746 1/20 0.41
RAB9A P51151 1/20 0.41
HRH4 Q9H3N8 1/20 0.40
DRD2 P14416 1/20 0.40
DRD3 P35462 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
SCHEMBL914678 0.93 KMT2A (0.45) KMT2APARP1HTR7HTR1AMEN1
SCHEMBL914311 0.89 PARP1 (0.43) KMT2APARP1HTR7HTR1AMEN1
SCHEMBL6962192 0.88 PARP1 (0.47) KMT2APARP1HTR7HTR1ADRD2
Hydrochloric Acid SCHEMBL914452 0.87 PARP1 (0.47) KMT2APARP1HTR7HTR1ADRD2
SCHEMBL6964524 0.87 PARP1 (0.45) KMT2APARP1HTR7HTR1APOLB
SCHEMBL913976 0.86 KMT2A (0.44) KMT2APARP1HTR7HTR1AADRA2A
Hydrochloric Acid SCHEMBL914721 0.86 PARP1 (0.44) KMT2APARP1HTR7HTR1APOLB
SCHEMBL914492 0.85 KMT2A (0.44) KMT2APARP1HTR7HTR1AMEN1
SCHEMBL4404435 0.85 TERT (0.39) PARP1HTR7HTR1A
SCHEMBL915770 0.85 DRD2 (0.42) KMT2APARP1HTR7HTR1AADRA2A

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 KMT2A 4109/4885PARP1 2933/4885HTR7 1237/4885
US-20070155721-A1 Chemokine receptor antagonists ACKR3, CXCR2, CXCR4 KMT2A 4125/4885PARP1 3011/4885HTR7 1241/4885

“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.