SCHEMBL2432583

SCHEMBL2432583

COC(=O)c1ccc(ON2CCCC2)cc1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 2/20 0.56
CA2 P00918 2/20 0.56
GLA P06280 1/20 0.53
KDM4E B2RXH2 2/20 0.52
MAPT P10636 2/20 0.51
RAB9A P51151 5/20 0.51
NPC1 O15118 4/20 0.51
SMN1; SMN2 Q16637 4/20 0.51
MEN1 O00255 1/20 0.50
KMT2A Q03164 1/20 0.50
ALDH1A1 P00352 2/20 0.49
TDP1 Q9NUW8 1/20 0.48
CA12 O43570 1/20 0.48
CA7 P43166 1/20 0.48
CA9 Q16790 1/20 0.48
CA14 Q9ULX7 1/20 0.48
SLC6A2 P23975 1/20 0.48
SLC6A4 P31645 1/20 0.48
SLC6A3 Q01959 1/20 0.48
HPGD P15428 2/20 0.47

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
SCHEMBL2433268 0.77 CA1 (0.46) CA1CA2KDM4EMAPTRAB9A
Cyclohexane SCHEMBL1133519 0.77 CA1 (0.70) CA1CA2GLAMAPTRAB9A
SCHEMBL29387017 0.77 CA1 (0.70) CA1CA2GLAMAPTRAB9A
SCHEMBL5155659 0.76 SLC6A2 (0.58) CA1CA2GLAKDM4EMAPT
SCHEMBL2428990 0.76 KDM4E (0.67) CA1CA2GLAKDM4EMAPT
SCHEMBL70433 0.75 HPGD (0.69) GLAKDM4EMAPTRAB9ANPC1
SCHEMBL2951325 0.75 ALDH1A1 (0.71) GLAKDM4EMAPTRAB9ANPC1
SCHEMBL28868005 0.75 HPGD (0.58) CA1CA2KDM4EMAPTSMN1; SMN2
SCHEMBL188044 0.74 ALDH1A1 (0.41) MAPTSMN1; SMN2MEN1KMT2AALDH1A1
SCHEMBL2433437 0.74 SLC6A2 (0.53) CA1CA2GLAKDM4EMAPT

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-1346982-B1 VLA-4 INHIBITORS DAIICHI SEIYAKU CO (JP) 2011-09-14 EP disclosed
US-20070054909-A1 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-03-08 US disclosed
US-7179819-B2 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-02-20 US disclosed
US-7157487-B2 Vla-4 inhibitors DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-01-02 US disclosed
EP-1189612-A4 VLA-4 INHIBITOR COMPOUNDS DAIICHI SEIYAKU CO (JP) 2005-02-16 EP disclosed
US-20040229858-A1 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-11-18 US disclosed
US-6756378-B2 BENZYL -UREA, -THIOUREA, OR -GUANIDINE DERIVATIVES THAT INHIBIT THE BINDING OF LIGANDS TO ALPHA 4 BETA 1 INTEGRIN (VLA-4) PHARMACOPEIA DRUG DISCOVERY, INC. 2004-06-29 US disclosed
US-20040110945-A1 Vla-4 inhibitors DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-06-10 US disclosed
EP-1346982-A1 VLA-4 INHIBITORS DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-09-24 EP disclosed
US-20030078249-A1 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-04-24 US disclosed
EP-1189612-A1 VLA-4 INHIBITOR COMPOUNDS Daiichi Pharmaceutical Co., Ltd. (JP) 2002-03-27 EP disclosed
WO-2001000206-A1 VLA-4 INHIBITOR COMPOUNDS DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2001-01-04 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 (4 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-20030078249-A1 VLA-4 inhibitor compounds VCAM1, ICAM1, ITGA4 CA1 989/4885CA2 2157/4885GLA 1344/4885
US-20070054909-A1 VLA-4 inhibitor compounds VCAM1, ITGB4, ICAM1 CA1 1227/4885CA2 2236/4885GLA 1031/4885
US-20040110945-A1 Vla-4 inhibitors VCAM1, ITGA1, ITGB4 CA1 1631/4885CA2 1361/4885GLA 1407/4885
US-20040229858-A1 VLA-4 inhibitor compounds VCAM1, ICAM1, ITGB4 CA1 1030/4885CA2 2051/4885GLA 1116/4885

“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.