SCHEMBL5717535

SCHEMBL5717535

COC(=O)CCCn1cnc(-c2cccnc2)c1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 4/20 0.60
CYP2E1 P05181 3/20 0.60
CYP2C9 P11712 3/20 0.60
CYP2B6 P20813 3/20 0.60
CYP2C19 P33261 3/20 0.60
CYP3A4 P08684 2/20 0.60
CYP2D6 P10635 1/20 0.52
TBXAS1 P24557 1/20 0.43
NR4A2 P43354 2/20 0.42
MAPK13 O15264 1/20 0.42
MAPK12 P53778 1/20 0.42
MAPK11 Q15759 1/20 0.42
MAPK14 Q16539 1/20 0.42
HDAC3 O15379 3/20 0.42
HDAC4 P56524 3/20 0.42
HDAC1 Q13547 3/20 0.42
HDAC7 Q8WUI4 3/20 0.42
HDAC2 Q92769 3/20 0.42
HDAC10 Q969S8 3/20 0.42
HDAC11 Q96DB2 3/20 0.42

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
SCHEMBL5717660 0.96 CYP2A6 (0.59) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL5211381 0.93 CYP2A6 (0.63) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL28752050 0.85 CYP2A6 (0.66) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL28752068 0.85 CYP2A6 (0.62) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL12251252 0.84 CYP2E1 (0.57) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL5322653 0.83 CYP2A6 (0.59) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL12251253 0.81 CYP2A6 (0.60) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL7588204 0.81 CYP2A6 (0.67) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL12478490 0.81 CYP2A6 (0.76) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL5717569 0.80 LTB4R (0.48) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19

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
EP-1363925-B1 MACROLIDE ANTIBIOTICS GLAXO GROUP LTD (GB) 2006-11-15 EP disclosed
US-20060211636-A1 Macrolide Antibiotics ALIHODZIC SULEJMAN 2006-09-21 US disclosed
US-20050215495-A1 Macrolide antibiotics ALIHODZIC SULEJMAN 2005-09-29 US disclosed
US-20040077557-A1 Macrolide antibiotics GLAXO GROUP LIMITED (GB) 2004-04-22 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 (3 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-20050215495-A1 Macrolide antibiotics IL1R1, MRPL12, RPS21 CYP2A6 522/4885CYP2E1 651/4885CYP2C9 257/4885
US-20060211636-A1 Macrolide Antibiotics IL1R1, MRPL12, RPS21 CYP2A6 522/4885CYP2E1 651/4885CYP2C9 257/4885
US-20040077557-A1 Macrolide antibiotics MALT1, MRPL21, IL1R1 CYP2A6 562/4885CYP2E1 494/4885CYP2C9 353/4885

“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.