SCHEMBL5161712

SCHEMBL5161712

O=C(O)C1CSCC(=O)N1Cc1ccccc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 3/20 0.48
KMT2A Q03164 3/20 0.48
CYP2C9 P11712 1/20 0.48
CYP2C19 P33261 1/20 0.48
MMP2 P08253 1/20 0.46
MMP9 P14780 1/20 0.46
HPGD P15428 3/20 0.46
SMN1; SMN2 Q16637 2/20 0.46
L3MBTL1 Q9Y468 2/20 0.46
GAA P10253 2/20 0.46
ATM Q13315 1/20 0.46
EHMT2 Q96KQ7 1/20 0.45
LMNA P02545 2/20 0.44
ALOX12 P18054 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44
HTT P42858 1/20 0.44
ALDH1A1 P00352 2/20 0.43
KDM4E B2RXH2 1/20 0.43
POLB P06746 1/20 0.42
S1PR1 P21453 1/20 0.42

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
SCHEMBL27556391 0.80 ITGB1 (0.58) MMP2MMP9HPGDSMN1; SMN2L3MBTL1
SCHEMBL5164777 0.80 ITGB1 (0.58) MMP2MMP9HPGDSMN1; SMN2L3MBTL1
SCHEMBL3086045 0.80 MMP2 (0.63) MEN1KMT2ACYP2C9CYP2C19MMP2
SCHEMBL2535135 0.80 EHMT2 (0.47) MEN1KMT2ACYP2C9CYP2C19HPGD
SCHEMBL2535132 0.80 EHMT2 (0.47) MEN1KMT2ACYP2C9CYP2C19HPGD
SCHEMBL288652 0.77 P2RX7 (0.56) KMT2ACYP2C9CYP2C19GAAALDH1A1
SCHEMBL289574 0.77 P2RX7 (0.56) KMT2ACYP2C9CYP2C19GAAALDH1A1
SCHEMBL288651 0.77 P2RX7 (0.56) KMT2ACYP2C9CYP2C19GAAALDH1A1
SCHEMBL4216295 0.76 GRM6 (0.46) MEN1KMT2AMMP2MMP9L3MBTL1
SCHEMBL5164570 0.75 CAPN1 (0.54) CYP2C9CYP2C19MMP2MMP9HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1763361-A2 STEROID SPARING AGENTS AND THEIR USE Elan Pharmaceuticals, Inc. (US) 2007-03-21 EP disclosed
US-7101855-B2 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2006-09-05 US disclosed
EP-1144435-B1 PYROGLUTAMIC ACID DERIVATIVES AND RELATED COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARM INC (US) 2006-04-12 EP disclosed
US-20060004019-A1 Steroid sparing agents and methods of using same BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2006-01-05 US disclosed
EP-1612215-A1 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2006-01-04 EP disclosed
WO-2005097162-A2 STEROID SPARING AGENTS AND THEIR USE ELAN PHARMACEUTICALS, INC. (US) 2005-10-20 WO disclosed
CN-1195773-C Pyroglutamic acid derivatives and related compounds that inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARM INC (US) 2005-04-06 CN disclosed
US-20030027771-A1 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2003-02-06 US disclosed
US-6407066-B1 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. 2002-06-18 US disclosed
CN-1344274-A Pyroglutamic acid derivatives and related compounds that inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARM INC (US) 2002-04-10 CN disclosed
EP-1144435-A2 PYROGLUTAMIC ACID DERIVATIVES AND RELATED COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2001-10-17 EP disclosed
WO-2000043413-A2 PYROGLUTAMIC ACID DERIVATIVES AND RELATED COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2000-07-27 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-20060004019-A1 Steroid sparing agents and methods of using same IL5, FCER2, CD40 MEN1 1809/4885KMT2A 1388/4885CYP2C9 3233/4885
US-20030027771-A1 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, CD4 MEN1 1555/4885KMT2A 795/4885CYP2C9 1799/4885

“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.