SCHEMBL2625841

SCHEMBL2625841

CC(C)C[C@@H](O)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.48
KDM4E B2RXH2 2/20 0.48
TDP1 Q9NUW8 2/20 0.48
KMT2A Q03164 2/20 0.47
MEN1 O00255 1/20 0.47
CA1 P00915 1/20 0.47
CA2 P00918 1/20 0.47
PTGS2 P35354 1/20 0.47
SCN9A Q15858 2/20 0.46
PKM P14618 1/20 0.46
POLB P06746 1/20 0.46
LMNA P02545 2/20 0.45
SCN3A Q9NY46 2/20 0.45
SCN1A P35498 2/20 0.45
SCN5A Q14524 2/20 0.45
SCN8A Q9UQD0 2/20 0.45
CYP2C9 P11712 1/20 0.45
EDNRA P25101 1/20 0.45
SLC6A4 P31645 1/20 0.45
ADRA1A P35348 1/20 0.45

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
SCHEMBL14684031 1.00 ALDH1A1 (0.48) ALDH1A1KDM4ETDP1KMT2AMEN1
SCHEMBL2626153 0.84 SCN3A (0.55) ALDH1A1KDM4ETDP1KMT2AMEN1
SCHEMBL14683195 0.84 ALDH1A1 (0.51) ALDH1A1KDM4ETDP1KMT2AMEN1
SCHEMBL13821436 0.84 SCN3A (0.55) ALDH1A1KDM4ETDP1KMT2AMEN1
SCHEMBL2626477 0.82 KMT2A (0.54) ALDH1A1KDM4ETDP1KMT2AMEN1
SCHEMBL2625921 0.81 KMT2A (0.48) ALDH1A1KDM4ETDP1KMT2AMEN1
SCHEMBL10311235 0.80 SCN3A (0.45) ALDH1A1TDP1KMT2AMEN1SCN9A
SCHEMBL2625880 0.80 SCN3A (0.45) ALDH1A1TDP1KMT2AMEN1SCN9A
SCHEMBL10310687 0.80 SCN3A (0.45) ALDH1A1TDP1KMT2AMEN1SCN9A
SCHEMBL2626255 0.80 SCN9A (0.50) ALDH1A1KMT2AMEN1CA1CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8586589-B2 Piperidine and piperazine phenyl sulfonamides as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-11-19 US disclosed
US-8309587-B2 Piperidine and piperazine phenyl sulphonamides as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-11-13 US disclosed
US-8309587-B2 Piperidine and piperazine phenyl sulphonamides as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-11-13 US disclosed
US-20120178713-A1 PHENYL SULPHONAMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-07-12 US disclosed
US-20120178713-A1 PHENYL SULPHONAMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-07-12 US disclosed
US-8163720-B2 Pyrrolidinyl phenyl sulphonamides as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-04-24 US disclosed
US-8163720-B2 Pyrrolidinyl phenyl sulphonamides as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-04-24 US disclosed
US-20110082117-A1 PHENYL SULFONAMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-04-07 US disclosed
US-20110082117-A1 PHENYL SULFONAMIDES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-04-07 US disclosed
US-7799822-B2 Phenyl sulfonamides as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-21 US disclosed
US-7799822-B2 Phenyl sulfonamides as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-21 US disclosed
US-20080027067-A1 Heterocyclic derivatives as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2008-01-31 US disclosed
US-20080027067-A1 Heterocyclic derivatives as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2008-01-31 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 (3 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-20120178713-A1 PHENYL SULPHONAMIDES AS MODULATORS OF ION CHANNELS TRPV1, TRPA1, TRPV5 ALDH1A1 2795/4885KDM4E 1760/4885TDP1 3333/4885
US-20080027067-A1 Heterocyclic derivatives as modulators of ion channels TRPV1, KCNJ2, KCNN3 ALDH1A1 1645/4885KDM4E 2958/4885TDP1 3485/4885
US-20110082117-A1 PHENYL SULFONAMIDES AS MODULATORS OF ION CHANNELS TRPV1, KCNJ2, TRPA1 ALDH1A1 2531/4885KDM4E 1801/4885TDP1 3758/4885

“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.