SCHEMBL3486731

SCHEMBL3486731

CCCCN1C(=O)C(Nc2ccc3c(c2)CCN(C(=O)O)C3)=C(c2ccccc2)S1(O)O

nearest known ligand 0.41

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TMPRSS2 O15393 2/20 0.38
ACVR1 Q04771 2/20 0.36
NAMPT P43490 6/20 0.36
NPC1 O15118 4/20 0.36
RAB9A P51151 4/20 0.36
ATM Q13315 1/20 0.36
TMEM97 Q5BJF2 1/20 0.35
SIGMAR1 Q99720 1/20 0.35
JAK2 O60674 2/20 0.35
FLT3 P36888 2/20 0.35
ALDH1A1 P00352 1/20 0.34
LMNA P02545 1/20 0.34
MAPT P10636 1/20 0.34
HPGD P15428 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34

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
SCHEMBL3488550 0.92 NPC1 (0.38) TMPRSS2ACVR1NAMPTNPC1RAB9A
SCHEMBL3486729 0.92 TMPRSS2 (0.38) TMPRSS2ACVR1NAMPTNPC1RAB9A
SCHEMBL3488135 0.86 ACVR1 (0.42) TMPRSS2ACVR1NAMPTNPC1RAB9A
SCHEMBL3487963 0.84 RAB9A (0.39) TMPRSS2ACVR1NAMPTNPC1RAB9A
SCHEMBL3489514 0.82 ESR2 (0.46) NAMPTNPC1RAB9ATMEM97SIGMAR1
SCHEMBL5613807 0.76 MTOR (0.36) NAMPTTMEM97SIGMAR1JAK2ALDH1A1
SCHEMBL4474865 0.75 MTOR (0.42) NAMPTTMEM97SIGMAR1JAK2ALDH1A1
SCHEMBL3488025 0.75 ALDH1A1 (0.44) ALDH1A1MAPTHPGD
SCHEMBL3486901 0.73 SMN1; SMN2 (0.38) NPC1RAB9AATMALDH1A1LMNA
SCHEMBL3487895 0.73 BPTF (0.42) ACVR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100016321-A1 DERIVATIVES OF ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDES AS LIVER X RECEPTOR MODULATOR ASTRAZENECA AB (SE) 2010-01-21 US disclosed
US-7582629-B2 Derivatives of isothiazol-3(2H)-one 1,1-dioxides as liver X receptor modulators ASTRAZENECA AB (SE) 2009-09-01 US disclosed
US-20080255122-A1 Derivatives of Isothiazol-3(2H)-One 1,1-Dioxides as Liver X Receptor Modulators ASTRAZENECA AB (SE) 2008-10-16 US disclosed
EP-1838686-A1 DERIVATIVES OF ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDES AS LIVER X RECEPTOR MODULATORS AstraZeneca AB (SE) 2007-10-03 EP disclosed
WO-2006073363-A1 DERIVATIVES OF ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDES AS LIVER X RECEPTOR MODULATORS ASTRAZENECA AB (SE) 2006-07-13 WO 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-20100016321-A1 DERIVATIVES OF ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDES AS LIVER X RECEPTOR MODULATOR NR1H2, NR1H3, NR1I2 TMPRSS2 2021/4885ACVR1 1049/4885NAMPT 3116/4885
US-20080255122-A1 Derivatives of Isothiazol-3(2H)-One 1,1-Dioxides as Liver X Receptor Modulators NR1H2, NR1H3, NR1I2 TMPRSS2 2073/4885ACVR1 1182/4885NAMPT 3226/4885

“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.