SCHEMBL6199838

SCHEMBL6199838

CCOC(=O)C1CCCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCCC(C(=O)OCC)C4)c(-c4ccc5c(c4)CCOO5)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccc3c(c2)CCOO3)C1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.52
MAPT P10636 2/20 0.52
CYP1A2 P05177 2/20 0.49
CYP2C19 P33261 2/20 0.49
KDM4E B2RXH2 4/20 0.47
KMT2A Q03164 2/20 0.47
CLK1 P49759 1/20 0.47
RXFP1 Q9HBX9 1/20 0.47
HTT P42858 1/20 0.43
GAA P10253 1/20 0.43
POLB P06746 3/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
HPGD P15428 2/20 0.38
ITGB2 P05107 2/20 0.38
ICAM1 P05362 2/20 0.38
ITGAL P20701 2/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
PKM P14618 1/20 0.38

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
SCHEMBL6198090 0.92 NPC1 (0.45) ALDH1A1MAPTCYP1A2CYP2C19KDM4E
SCHEMBL6196369 0.89 HTT (0.49) ALDH1A1MAPTCYP1A2CYP2C19KDM4E
SCHEMBL6198452 0.87 KDM4E (0.47) ALDH1A1MAPTCYP1A2CYP2C19KDM4E
SCHEMBL6199398 0.86 ALDH1A1 (0.37) ALDH1A1MAPTCYP1A2CYP2C19KDM4E
SCHEMBL6217836 0.86 ALDH1A1 (0.53) ALDH1A1MAPTCYP1A2CYP2C19KDM4E
SCHEMBL6198025 0.84 ITGAL (0.34) ALDH1A1MAPTCYP1A2CYP2C19POLB
SCHEMBL6198120 0.83 ITGB2 (0.48) ALDH1A1MAPTKDM4EKMT2ACLK1
SCHEMBL6199294 0.82 ITGAL (0.46) ALDH1A1KDM4EPOLBITGB2ICAM1
SCHEMBL6220749 0.82 HTT (0.51) ALDH1A1MAPTCYP1A2CYP2C19KDM4E
SCHEMBL6199365 0.82 ITGAL (0.46) ITGB2ICAM1ITGAL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050250768-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES 2005-11-10 US claimed
EP-1140814-B1 CELL ADHESION-INHIBITING ANTIINFLAMMATORY AND IMMUNE-SUPPRESSIVE COMPOUNDS ABBOTT LAB (US) 2005-05-25 EP claimed
US-6878700-B1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES (US) 2005-04-12 US claimed
US-20040116518-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES 2004-06-17 US claimed
US-20050250768-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES 2005-11-10 US disclosed
EP-1140814-B1 CELL ADHESION-INHIBITING ANTIINFLAMMATORY AND IMMUNE-SUPPRESSIVE COMPOUNDS ABBOTT LAB (US) 2005-05-25 EP disclosed
US-6878700-B1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES (US) 2005-04-12 US disclosed
US-6867203-B2 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES (US) 2005-03-15 US disclosed
EP-1481968-A2 Cell adhesion-inhibiting anti-inflammatory and immune-suppressive compounds Abbott Laboratories (US) 2004-12-01 EP disclosed
US-20040116518-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES 2004-06-17 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 (1 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-20050250768-A1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ICAM1, VCAM1, EPCAM ALDH1A1 484/4885MAPT 3667/4885CYP1A2 3707/4885

“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.