SCHEMBL2628023

SCHEMBL2628023

NCC(CCOCc1ccccc1)c1cccc(F)c1

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
IDO1 P14902 3/20 0.42
TDO2 P48775 1/20 0.42
MPO P05164 1/20 0.40
TPO P07202 1/20 0.40
CYP3A4 P08684 1/20 0.40
SLC6A2 P23975 1/20 0.40
SLC6A4 P31645 1/20 0.40
AGXT P21549 2/20 0.40
SLC6A9 P48067 1/20 0.39
SLC6A5 Q9Y345 1/20 0.39
CNR2 P34972 1/20 0.39
TACR1 P25103 2/20 0.39
CHRM3 P20309 2/20 0.38
MAOB P27338 1/20 0.38
HTT P42858 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37

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
SCHEMBL2628027 0.85 TACR1 (0.47) IDO1MPOTPOCYP3A4TACR1
SCHEMBL2633216 0.78 SLC7A5 (0.40) IDO1TDO2SLC6A2SLC6A4
SCHEMBL2628022 0.77 CNR2 (0.39) IDO1TDO2MPOTPOCYP3A4
SCHEMBL11077274 0.75 IDO1 (0.52) IDO1TDO2SLC6A2SLC6A4
SCHEMBL7538162 0.73 SLC6A2 (0.43) IDO1TDO2SLC6A2SLC6A4
SCHEMBL2628025 0.73 SLC6A2 (0.43) IDO1TDO2SLC6A2SLC6A4
SCHEMBL3580534 0.73 TSHR (0.50) IDO1MPOTPOCYP3A4AGXT
SCHEMBL7964372 0.73 TSHR (0.50) IDO1MPOTPOCYP3A4AGXT
SCHEMBL22785928 0.71 CA1 (0.47) IDO1TDO2CYP3A4SLC6A9SLC6A5
SCHEMBL28549454 0.71 CHRM3 (0.44) IDO1SLC6A4AGXTCNR2TACR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8357809-B2 Acyclic IKur inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-01-22 US disclosed
US-20120094983-A1 ACYCLIC IKUR INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-04-19 US disclosed
US-7915410-B2 Acyclic IKur inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-03-29 US disclosed
US-20070082909-A1 Acyclic Ikur inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-04-12 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 (2 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-20070082909-A1 Acyclic Ikur inhibitors KCNH2, KCNJ2, KCNH3 IDO1 631/4885TDO2 4219/4885MPO 4570/4885
US-20120094983-A1 ACYCLIC IKUR INHIBITORS KCNH2, KCNJ2, KCNH3 IDO1 631/4885TDO2 4219/4885MPO 4570/4885

“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.