SCHEMBL916113

SCHEMBL916113

CC(C)COc1cccc2[nH]c(C(=O)NC3CCN(CCN4CCCC(F)C4)CC3)cc12

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 1/20 0.42
PARP1 P09874 2/20 0.41
HTR7 P34969 7/20 0.40
HTR1A P08908 3/20 0.40
SLC2A1 P11166 1/20 0.38
KDM4E B2RXH2 1/20 0.38
ALDH1A1 P00352 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP2D6 P10635 1/20 0.38
HSD17B10 Q99714 1/20 0.38
DRD2 P14416 2/20 0.38
HTR6 P50406 1/20 0.38
LMNA P02545 1/20 0.38
DRD3 P35462 1/20 0.37

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
SCHEMBL914634 0.91 KMT2A (0.42) KMT2APARP1HTR7HTR1AKDM4E
SCHEMBL913786 0.91 KMT2A (0.42) KMT2APARP1HTR7HTR1AKDM4E
SCHEMBL914473 0.91 KMT2A (0.44) KMT2APARP1HTR7HTR1AKDM4E
SCHEMBL914256 0.91 KMT2A (0.44) KMT2APARP1HTR7HTR1AKDM4E
SCHEMBL913976 0.90 KMT2A (0.44) KMT2APARP1HTR7HTR1AKDM4E
SCHEMBL914120 0.88 PARP1 (0.42) KMT2APARP1HTR7HTR1AKDM4E
SCHEMBL914372 0.88 PARP1 (0.43) KMT2APARP1HTR7HTR1ASLC2A1
SCHEMBL914311 0.88 PARP1 (0.43) KMT2APARP1HTR7HTR1AKDM4E
SCHEMBL4406828 0.88 PARP1 (0.37) PARP1HTR7HTR1ADRD2HTR6
SCHEMBL914823 0.87 PARP1 (0.43) KMT2APARP1HTR7HTR1AKDM4E

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.