SCHEMBL452099

SCHEMBL452099

CC(c1nc2ccccc2c(=O)n1-c1ccc(OCCN2CCOCC2)cc1)N(C)S(=O)(=O)c1ccc(C(C)(C)C)cc1

nearest known ligand 0.52

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 11/20 0.52
KCNH2 Q12809 8/20 0.52
ADRA1A P35348 2/20 0.44
CXCR3 P49682 3/20 0.42
ESR1 P03372 1/20 0.40
POLB P06746 1/20 0.40
RXFP1 Q9HBX9 1/20 0.40
CA12 O43570 1/20 0.40
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40
CA7 P43166 1/20 0.40
CA9 Q16790 1/20 0.40
ACKR3 P25106 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
SCHEMBL449375 0.93 HRH3 (0.59) HRH3KCNH2ADRA1ACXCR3
SCHEMBL448611 0.87 HRH3 (0.50) HRH3KCNH2CXCR3ACKR3
SCHEMBL451474 0.87 PRSS1 (0.44) HRH3KCNH2CXCR3POLBRXFP1
SCHEMBL452091 0.86 HRH3 (0.47) HRH3KCNH2CXCR3POLBACKR3
SCHEMBL450976 0.86 CXCR3 (0.53) HRH3KCNH2CXCR3
SCHEMBL452089 0.85 CXCR3 (0.49) HRH3KCNH2CXCR3
SCHEMBL451008 0.85 CXCR3 (0.46) HRH3KCNH2CXCR3
SCHEMBL451511 0.84 PRSS1 (0.49) CXCR3
SCHEMBL451205 0.83 CXCR3 (0.50) CXCR3POLBRXFP1
SCHEMBL450806 0.82 PRSS1 (0.43) HRH3KCNH2CXCR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8748440-B2 Quinazolinone modulators of nuclear receptors EXELIXIS, INC. (US) 2014-06-10 US claimed
US-20120064025-A1 Quinazolinone Modulators Of Nuclear Receptors EXELIXIS, INC. (US) 2012-03-15 US claimed
EP-1521746-B1 QUINAZOLINONE MODULATORS OF NUCLEAR RECEPTORS X CEPTOR THERAPEUTICS INC (US) 2011-04-27 EP claimed
US-20080070864-A1 Quinazolinone Modulators Of Nuclear Receptors X-CEPTOR THERAPEUTICS, INC. (US) 2008-03-20 US claimed
US-8748440-B2 Quinazolinone modulators of nuclear receptors EXELIXIS, INC. (US) 2014-06-10 US disclosed
US-20120064025-A1 Quinazolinone Modulators Of Nuclear Receptors EXELIXIS, INC. (US) 2012-03-15 US disclosed
EP-1521746-B1 QUINAZOLINONE MODULATORS OF NUCLEAR RECEPTORS X CEPTOR THERAPEUTICS INC (US) 2011-04-27 EP disclosed
US-20080070864-A1 Quinazolinone Modulators Of Nuclear Receptors X-CEPTOR THERAPEUTICS, INC. (US) 2008-03-20 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-20120064025-A1 Quinazolinone Modulators Of Nuclear Receptors NR1H4, NR1H2, NR1H3 HRH3 886/4885KCNH2 4581/4885ADRA1A 298/4885
US-20080070864-A1 Quinazolinone Modulators Of Nuclear Receptors NR1H4, NR1H2, NR1H3 HRH3 886/4885KCNH2 4581/4885ADRA1A 298/4885

“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.