SCHEMBL3853158

SCHEMBL3853158

Cn1cnc(S(=O)(=O)N(C(=O)[C@H]2NC(C)(C)CS2)[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)c1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 1/20 0.39
HSD17B10 Q99714 8/20 0.38
ALDH1A1 P00352 6/20 0.38
TSHR P16473 6/20 0.38
CYP3A4 P08684 5/20 0.38
CYP2C9 P11712 5/20 0.38
CYP2C19 P33261 5/20 0.38
CYP1A2 P05177 4/20 0.38
MAPK1 P28482 3/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
ITGB1 P05556 6/20 0.37
ITGA4 P13612 6/20 0.37
ITGB7 P26010 6/20 0.37
NPSR1 Q6W5P4 2/20 0.35
HPGD P15428 2/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
KDM4E B2RXH2 2/20 0.34
ADRB2 P07550 1/20 0.34
CYP2D6 P10635 2/20 0.34
LMNA P02545 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
SCHEMBL4425462 0.89 P2RX7 (0.40) P2RX7HSD17B10ALDH1A1TSHRCYP3A4
SCHEMBL5189897 0.88 HSD17B10 (0.45) P2RX7HSD17B10ALDH1A1TSHRCYP3A4
SCHEMBL3851048 0.86 P2RX7 (0.39) P2RX7HSD17B10ALDH1A1TSHRCYP3A4
SCHEMBL3851899 0.84 P2RX7 (0.38) P2RX7HSD17B10ALDH1A1TSHRCYP3A4
SCHEMBL3853401 0.82 KDM4E (0.35) P2RX7HSD17B10ALDH1A1TSHRCYP2C9
SCHEMBL3850149 0.82 HSD17B10 (0.42) P2RX7HSD17B10ALDH1A1TSHRCYP3A4
SCHEMBL3851010 0.81 ADRB2 (0.37) P2RX7HSD17B10ALDH1A1TSHRMAPK1
SCHEMBL3855173 0.81 P2RX7 (0.39) P2RX7HSD17B10ALDH1A1TSHRCYP3A4
SCHEMBL8065654 0.81 P2RX7 (0.34) P2RX7HSD17B10ALDH1A1TSHRCYP3A4
SCHEMBL4413794 0.79 ALDH1A1 (0.36) P2RX7HSD17B10ALDH1A1TSHRCYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7576101-B2 Using sulfonamides such as N-[N-(3-pyridinesulfonyl)-L-3,3-dimethyl-4-thiaprolyl]-O-[1-methylpiperazin-4-ylcarbonyl]-L-tyrosine isopropyl ester optionally with immunoglobulins, steroids, antiinflammatory agents ELAN PHARMACEUTICALS, INC. (US) 2009-08-18 US claimed
US-7320960-B2 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2008-01-22 US claimed
US-20050215565-A1 Composition for and treatment of demyelinating diseases and paralysis by administration of remyelinating agents BIOGEN MA INC. 2005-09-29 US claimed
US-20050065192-A1 Methods and compositions for treating rheumatoid arthritis ELAN PHARMACEUTICALS, INC. (US) 2005-03-24 US claimed
EP-1452532-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 Elan Pharmaceuticals, Inc. (US) 2004-09-01 EP claimed
EP-1000051-B1 CARBAMYLOXY COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARM INC (US) 2004-05-19 EP claimed
US-20040014677-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2004-01-22 US claimed
US-20030017993-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 WYETH 2003-01-23 US claimed
US-6489300-B1 INHIBITORS OF ADHESION IN THE TREATMENT OF INFLAMMATORY BRAIN DISEASES AND OTHER INFLAMMATORY CONDITIONS ELAN PHARMACEUTICALS, INC. 2002-12-03 US claimed
US-7605166-B2 Synergistic mixture of methotrexate and integrin antigen or antibody ELAN PHARMACEUTICALS INC. (US) 2009-10-20 US disclosed
US-7576101-B2 Using sulfonamides such as N-[N-(3-pyridinesulfonyl)-L-3,3-dimethyl-4-thiaprolyl]-O-[1-methylpiperazin-4-ylcarbonyl]-L-tyrosine isopropyl ester optionally with immunoglobulins, steroids, antiinflammatory agents ELAN PHARMACEUTICALS, INC. (US) 2009-08-18 US disclosed
US-7320960-B2 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2008-01-22 US disclosed
EP-1592386-A4 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS ELAN PHARM INC (US) 2007-06-13 EP disclosed
US-7229970-B2 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2007-06-12 US disclosed
EP-1000051-B1 CARBAMYLOXY COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARM INC (US) 2004-05-19 EP disclosed
US-20040014677-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2004-01-22 US disclosed
US-6525026-B2 Antiinflammatory agents; cardiovascular disorders; rheumatic diseases ELAN PHARMACEUTICALS, INC. 2003-02-25 US disclosed
US-20030017993-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 WYETH 2003-01-23 US disclosed
US-20020193312-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. 2002-12-19 US disclosed
US-6489300-B1 INHIBITORS OF ADHESION IN THE TREATMENT OF INFLAMMATORY BRAIN DISEASES AND OTHER INFLAMMATORY CONDITIONS ELAN PHARMACEUTICALS, INC. 2002-12-03 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 (5 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-20030017993-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, L1CAM P2RX7 4659/4885HSD17B10 1981/4885ALDH1A1 667/4885
US-20020193312-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, L1CAM P2RX7 4659/4885HSD17B10 1981/4885ALDH1A1 667/4885
US-20040014677-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, ITGB4 P2RX7 4471/4885HSD17B10 1582/4885ALDH1A1 631/4885
US-20050215565-A1 Composition for and treatment of demyelinating diseases and paralysis by administration of remyelinating agents MAG, PMP22, GAP43 P2RX7 727/4885HSD17B10 4785/4885ALDH1A1 4370/4885
US-20050065192-A1 Methods and compositions for treating rheumatoid arthritis VCAM1, ICAM1, ITGA4 P2RX7 1115/4885HSD17B10 4479/4885ALDH1A1 445/4885

“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.