SCHEMBL449452

SCHEMBL449452

COc1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(C(C)(C)C)cc3)nc3ccc(-c4cccs4)cc3c2=O)cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 8/20 0.40
CASP1 P29466 8/20 0.40
CASP7 P55210 8/20 0.40
KMT2A Q03164 8/20 0.40
ALDH1A1 P00352 7/20 0.40
CYP2C19 P33261 2/20 0.40
TSHR P16473 2/20 0.40
CXCR3 P49682 3/20 0.38
USP2 O75604 8/20 0.37
CYP1A2 P05177 7/20 0.37
CYP3A4 P08684 5/20 0.37
HSD17B10 Q99714 2/20 0.37
GLA P06280 1/20 0.37
NPSR1 Q6W5P4 2/20 0.37
RAB9A P51151 1/20 0.37
HIF1A Q16665 3/20 0.37
BRCA1 P38398 3/20 0.37
CYP2C9 P11712 1/20 0.37
LMNA P02545 2/20 0.37
MAPK1 P28482 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
SCHEMBL451680 0.88 CXCR3 (0.41) ALDH1A1CXCR3CA1CA2CA9
SCHEMBL449425 0.88 CXCR3 (0.36) MEN1KMT2AALDH1A1CXCR3NPSR1
SCHEMBL448345 0.88 ALDH1A1 (0.43) MEN1KMT2AALDH1A1TSHRCXCR3
SCHEMBL451819 0.88 ALDH1A1 (0.46) MEN1KMT2AALDH1A1CXCR3NPSR1
SCHEMBL451989 0.87 ALDH1A1 (0.40) ALDH1A1CXCR3NPSR1RAB9A
SCHEMBL448587 0.87 ALDH1A1 (0.40) MEN1KMT2AALDH1A1CYP2C19CXCR3
SCHEMBL449419 0.86 ALDH1A1 (0.50) MEN1KMT2AALDH1A1CYP2C19CXCR3
SCHEMBL450958 0.86 CXCR3 (0.40) ALDH1A1CXCR3NPSR1RAB9A
SCHEMBL453928 0.86 CXCR3 (0.40) MEN1KMT2AALDH1A1CXCR3NPSR1
SCHEMBL449219 0.85 PDE10A (0.46) CXCR3SMN1; SMN2

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 MEN1 4424/4885CASP1 4478/4885CASP7 4213/4885
US-20080070864-A1 Quinazolinone Modulators Of Nuclear Receptors NR1H4, NR1H2, NR1H3 MEN1 4424/4885CASP1 4478/4885CASP7 4213/4885

“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.