SCHEMBL6199842

SCHEMBL6199842

C=C(C(=O)N1CCCC(C(=O)OCC)C1)c1ccc(SC2COCC(Cc3ccccc3)O2)c([N+](=O)[O-])c1

nearest known ligand 0.51

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.47
KMT2A Q03164 1/20 0.46
SMN1; SMN2 Q16637 2/20 0.44
POLB P06746 2/20 0.44
MAPT P10636 2/20 0.44
NPC1 O15118 3/20 0.42
CYP2C19 P33261 3/20 0.42
CYP3A4 P08684 2/20 0.42
CYP2D6 P10635 2/20 0.42
CYP2C9 P11712 2/20 0.42
CYP1A2 P05177 2/20 0.41
KDM4E B2RXH2 1/20 0.41
PKM P14618 1/20 0.41
RAB9A P51151 1/20 0.41
HTT P42858 1/20 0.40
HPGD P15428 1/20 0.40

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
SCHEMBL6198094 0.92 KMT2A (0.48) ALDH1A1KMT2ASMN1; SMN2POLBMAPT
SCHEMBL6196373 0.89 ALDH1A1 (0.44) ALDH1A1KMT2ASMN1; SMN2POLBMAPT
SCHEMBL6194588 0.87 ALDH1A1 (0.42) ALDH1A1SMN1; SMN2POLBNPC1CYP2C19
SCHEMBL6198455 0.87 ALDH1A1 (0.42) ALDH1A1SMN1; SMN2POLBNPC1CYP2C19
SCHEMBL6199401 0.87 SMN1; SMN2 (0.40) ALDH1A1KMT2ASMN1; SMN2HTTHPGD
SCHEMBL6198026 0.85 HTT (0.38) ALDH1A1KMT2ASMN1; SMN2MAPTHTT
SCHEMBL6199298 0.84 HTT (0.44) ALDH1A1KMT2ASMN1; SMN2POLBMAPT
SCHEMBL6199368 0.84 HTT (0.43) ALDH1A1KMT2ASMN1; SMN2MAPTRAB9A
SCHEMBL6198126 0.83 ALDH1A1 (0.37) ALDH1A1KMT2ASMN1; SMN2POLBNPC1
SCHEMBL6197803 0.83 ALDH1A1 (0.44) ALDH1A1KMT2ASMN1; SMN2POLBMAPT

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 9 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
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 484/4885KMT2A 4094/4885SMN1; SMN2 3657/4885

“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.