SCHEMBL4890882

SCHEMBL4890882

CC(C)N1C(=S)C(NCCCCc2ccccc2)=C(c2ccccc2)S1(=O)=O

nearest known ligand 0.41

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.41
HPGD P15428 2/20 0.41
ALDH1A1 P00352 1/20 0.41
SIGMAR1 Q99720 7/20 0.39
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
LMNA P02545 1/20 0.38
PKM P14618 1/20 0.38
MAOA P21397 1/20 0.36
MAOB P27338 1/20 0.36
ASAH1 Q13510 2/20 0.36
MEN1 O00255 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36

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
SCHEMBL1999870 0.88 KMT2A (0.42) KMT2AHPGDALDH1A1SIGMAR1CYP2D6
SCHEMBL2000223 0.74 CA12 (0.44) ALDH1A1SIGMAR1L3MBTL1ASAH1SMN1; SMN2
SCHEMBL2001548 0.74 NR1H2 (0.49) KMT2AHPGDALDH1A1SIGMAR1L3MBTL1
SCHEMBL1996165 0.73 GSK3B (0.43) LMNASMN1; SMN2
SCHEMBL2000688 0.72 L3MBTL1 (0.40) KMT2AHPGDALDH1A1CYP2D6CYP2C9
SCHEMBL1998481 0.71 CDC25A (0.40) KMT2AHPGDALDH1A1CYP2C9CYP2C19
SCHEMBL2000744 0.70 GBA1 (0.42) KMT2AHPGDALDH1A1CYP2D6CYP2C9
SCHEMBL1998323 0.70 CA1 (0.46) KMT2AALDH1A1MEN1
SCHEMBL2001043 0.69 ASAH1 (0.41) ASAH1SMN1; SMN2
SCHEMBL1998696 0.69 EPHX1 (0.41) KMT2AALDH1A1ASAH1MEN1

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-20080319017-A2 Non-Anilinic Derivatives of Isothiazol-3(2H)-Thione 1,1-Dioxides As Liver X Receptor Modulators ASTRAZENECA AB (SE) 2008-12-25 US claimed
US-20080139616-A1 Atherosclerosis; inflammatory diseases, Alzheimer's disease, dyslipidemia, metabolic syndrome; 2-isopropyl-5-phenyl-4-[(4-phenylbutyl)amino]isothiazole-3(2H)-thione 1,1-dioxide for example ASTRAZENECA AB (SE) 2008-06-12 US claimed
EP-1838684-A1 NON-ANILINIC DERIVATIVES OF ISOTHIAZOL-3(2H)-THIONE 1,1-DIOXIDES AS LIVER X RECEPTOR MODULATORS AstraZeneca AB (SE) 2007-10-03 EP claimed
WO-2006073365-A1 NON-ANILINIC DERIVATIVES OF ISOTHIAZOL-3(2H)-THIONE 1,1-DIOXIDES AS LIVER X RECEPTOR MODULATORS ASTRAZENECA AB (SE) 2006-07-13 WO claimed
US-20080319017-A2 Non-Anilinic Derivatives of Isothiazol-3(2H)-Thione 1,1-Dioxides As Liver X Receptor Modulators ASTRAZENECA AB (SE) 2008-12-25 US disclosed
US-20080139616-A1 Atherosclerosis; inflammatory diseases, Alzheimer's disease, dyslipidemia, metabolic syndrome; 2-isopropyl-5-phenyl-4-[(4-phenylbutyl)amino]isothiazole-3(2H)-thione 1,1-dioxide for example ASTRAZENECA AB (SE) 2008-06-12 US disclosed
EP-1838684-A1 NON-ANILINIC DERIVATIVES OF ISOTHIAZOL-3(2H)-THIONE 1,1-DIOXIDES AS LIVER X RECEPTOR MODULATORS AstraZeneca AB (SE) 2007-10-03 EP disclosed
WO-2006073365-A1 NON-ANILINIC DERIVATIVES OF ISOTHIAZOL-3(2H)-THIONE 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-20080319017-A2 Non-Anilinic Derivatives of Isothiazol-3(2H)-Thione 1,1-Dioxides As Liver X Receptor Modulators NR1H2, NR1H3, NR1I2 KMT2A 3100/4885HPGD 1696/4885ALDH1A1 2373/4885
US-20080139616-A1 Atherosclerosis; inflammatory diseases, Alzheimer's disease, dyslipidemia, metabolic syndrome; 2-isopropyl-5-phenyl-4-[(4-phenylbutyl)amino]isothiazole-3(2H)-thione 1,1-dioxide for example NR1H2, NR1H3, SREBF1 KMT2A 3177/4885HPGD 1284/4885ALDH1A1 2600/4885

“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.