SCHEMBL28331

SCHEMBL28331

O=C(c1cccc(F)c1)c1cc(Cl)cnc1NS(=O)(=O)c1ccc(-c2cnco2)s1

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PFKFB3 Q16875 5/20 0.46
CCR9 P51686 7/20 0.44
GHSR Q92847 2/20 0.37
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
IL2 P60568 1/20 0.36
NPC1 O15118 1/20 0.36
ALDH1A1 P00352 1/20 0.36
PKM P14618 1/20 0.36
TSHR P16473 1/20 0.36
RAB9A P51151 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
TP53 P04637 1/20 0.35
MAPT P10636 1/20 0.35
PFKFB4 Q16877 2/20 0.35

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
SCHEMBL27770 0.90 PFKFB3 (0.47) PFKFB3CCR9GHSRNPC1RAB9A
SCHEMBL13138585 0.90 PFKFB3 (0.46) PFKFB3CCR9GHSRIL2NPC1
SCHEMBL12359474 0.89 PFKFB3 (0.37) PFKFB3CCR9CYP2C9CYP2C19NPC1
SCHEMBL28363 0.81 CCR9 (0.58) PFKFB3CCR9CYP2C9CYP2C19ALDH1A1
SCHEMBL12032453 0.79 ADORA2A (0.41) PFKFB3CYP2C9CYP2C19ALDH1A1RAB9A
SCHEMBL298061 0.75 CYP2C19 (0.64) CYP2C9CYP2C19
SCHEMBL28788 0.72 BDKRB1 (0.48) CCR9CYP2C19NPC1ALDH1A1PKM
SCHEMBL27990 0.71 CCR9 (0.51) CCR9ALDH1A1TP53MAPT
SCHEMBL12032402 0.68 LMNA (0.53) CCR9CYP2C9CYP2C19ALDH1A1SMN1; SMN2
SCHEMBL15882628 0.67 PFKFB3 (0.53) PFKFB3GHSRIL2NPC1RAB9A

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 21 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2402310-A1 CCR9 inhibitors and methods of use thereof Millennium Pharmaceuticals, Inc. (US) 2012-01-04 EP claimed
EP-2399903-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF Millennium Pharmaceuticals, Inc. (US) 2011-12-28 EP claimed
EP-1507756-B1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARM INC (US) 2015-07-22 EP disclosed
US-9035096-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2015-05-19 US disclosed
US-20140107160-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-04-17 US disclosed
US-20140107160-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-04-17 US disclosed
EP-2402310-A1 CCR9 inhibitors and methods of use thereof Millennium Pharmaceuticals, Inc. (US) 2012-01-04 EP disclosed
EP-2402310-A1 CCR9 inhibitors and methods of use thereof Millennium Pharmaceuticals, Inc. (US) 2012-01-04 EP disclosed
EP-2402309-A1 CCR9 inhibitors and methods of use thereof Millennium Pharmaceuticals, Inc. (US) 2012-01-04 EP disclosed
EP-2402309-A1 CCR9 inhibitors and methods of use thereof Millennium Pharmaceuticals, Inc. (US) 2012-01-04 EP disclosed
EP-2399903-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF Millennium Pharmaceuticals, Inc. (US) 2011-12-28 EP disclosed
US-8030517-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-10-04 US disclosed
US-8030517-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-10-04 US disclosed
US-8030517-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-10-04 US disclosed
US-7999109-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-08-16 US disclosed
US-7820717-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2010-10-26 US disclosed
US-7238717-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-07-03 US disclosed
US-7238717-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-07-03 US disclosed
US-20070021466-A1 CCR2 inhibitors and methods of use thereof CHEMOCENTRYX, INC. 2007-01-25 US disclosed
US-20070021466-A1 CCR2 inhibitors and methods of use thereof CHEMOCENTRYX, INC. 2007-01-25 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-20070021466-A1 CCR2 inhibitors and methods of use thereof CCR2, CCR1, CCL2 PFKFB3 3914/4885CCR9 14/4885GHSR 2254/4885
US-20140107160-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF CCR9, CCR1, CCR4 PFKFB3 3299/4885CCR9 1/4885GHSR 2301/4885

“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.