SCHEMBL2058932

SCHEMBL2058932

[CH2]c1ccc(N(Cc2ccc(N(C)C)cc2)Cc2ccc(N(C)C)cc2)cc1

nearest known ligand 0.50

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.50
TSHR P16473 4/20 0.50
CYP3A4 P08684 2/20 0.50
MAPK1 P28482 2/20 0.50
TDP1 Q9NUW8 2/20 0.50
CYP2C19 P33261 1/20 0.46
ALOX15 P16050 2/20 0.44
HSD17B10 Q99714 1/20 0.44
QPCT Q16769 1/20 0.40
CNR2 P34972 3/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
RAB9A P51151 1/20 0.37
CALM1 P0DP23 1/20 0.37
TP53 P04637 1/20 0.37
G6PC1 P35575 1/20 0.37
APP P05067 1/20 0.36

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
SCHEMBL97098 0.80 ALDH1A1 (0.69) ALDH1A1TSHRCYP3A4MAPK1TDP1
SCHEMBL17460821 0.79 CYP2C19 (0.70) ALDH1A1TSHRCYP3A4MAPK1TDP1
SCHEMBL2058979 0.79 CYP2C19 (0.64) ALDH1A1TSHRCYP2C19CNR2KMT2A
SCHEMBL7689432 0.74 CYP2C19 (0.49) TSHRCYP2C19CNR2KMT2A
SCHEMBL696310 0.73 ALDH1A1 (0.64) ALDH1A1TSHRCYP3A4MAPK1TDP1
SCHEMBL5540540 0.73 ALDH1A1 (0.58) ALDH1A1TSHRCYP3A4MAPK1TDP1
SCHEMBL12414402 0.73 ALDH1A1 (0.64) ALDH1A1TSHRCYP3A4MAPK1TDP1
SCHEMBL3771308 0.73 HRH3 (0.64) ALDH1A1TSHR
SCHEMBL384906 0.73 ALDH1A1 (0.64) ALDH1A1TSHRCYP3A4MAPK1TDP1
SCHEMBL8013362 0.73 TSHR (0.75) ALDH1A1TSHRMAPK1TDP1CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 claimed
US-7030114-B1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2006-04-18 US claimed
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 claimed
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 claimed
US-6949570-B2 Carboxyalkyl substituted sulfonamidomethyl amides or ureas used for treatment of inflammatory diseases in a mammalian patient, e.g., human, such as asthma, Alzheimer's disease, atherosclerosis, AIDS dementia, and diabetes ELAN PHARMACEUTICALS, INC. (US) 2005-09-27 US claimed
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 claimed
US-20030027850-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 ASHWELL SUSAN (US) 2003-02-06 US claimed
US-6407066-B1 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. 2002-06-18 US claimed
EP-0994895-A1 DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-04-26 EP claimed
WO-1999006435-A1 DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. (US) 1999-02-11 WO claimed
US-7973044-B2 Heteroaryl, heterocyclic and aryl compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2011-07-05 US disclosed
US-7968547-B2 Heteroaryl, heterocyclic and aryl compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2011-06-28 US disclosed
US-20100160343-A1 HETEROARYL, HETEROCYCLIC AND ARYL COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. 2010-06-24 US disclosed
US-20100160341-A1 HETEROARYL, HETEROCYCLIC AND ARYL COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. 2010-06-24 US disclosed
US-7741328-B2 Treating inflammatory diseases such as rheumatoid arthritis, multiple sclerosis or Crohn's disease; Very Late Antigen-4 (VLA-4), also called alpha 4 beta 1 integrin; N-(sulfonamido-substituted pyrimidyl, pyridyl or pyrazyl)-L-4-(N,N-dimethylcarbamyloxy)phenylalanine compounds ELAN PHARMACEUTICALS, INC. (US) 2010-06-22 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
EP-1144384-A1 COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2001-10-17 EP disclosed
WO-2000043369-A1 COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2000-07-27 WO disclosed
EP-0994895-A1 DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-04-26 EP disclosed
WO-1999006435-A1 DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. (US) 1999-02-11 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-20100160341-A1 HETEROARYL, HETEROCYCLIC AND ARYL COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 VCAM1, ICAM1, ITGB4 ALDH1A1 260/4885TSHR 2249/4885CYP3A4 102/4885
US-20030027850-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, L1CAM ALDH1A1 414/4885TSHR 3867/4885CYP3A4 1349/4885
US-20030027771-A1 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, CD4 ALDH1A1 840/4885TSHR 4685/4885CYP3A4 419/4885
US-20100160343-A1 HETEROARYL, HETEROCYCLIC AND ARYL COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 VCAM1, ICAM1, ITGB4 ALDH1A1 260/4885TSHR 2249/4885CYP3A4 102/4885

“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.