SCHEMBL13700412

SCHEMBL13700412

CCNCCC(C)C(=O)O

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRR1 P24046 2/20 0.54
CYP1A2 P05177 2/20 0.48
ACE2 Q9BYF1 2/20 0.44
BLM P54132 1/20 0.42
LTA4H P09960 1/20 0.38
NAALAD2 Q9Y3Q0 3/20 0.38
FOLH1 Q04609 2/20 0.38
CHRM1 P11229 1/20 0.36
AKR1A1 P14550 1/20 0.36
CHRM3 P20309 1/20 0.36
HTR2A P28223 1/20 0.36
HTR2C P28335 1/20 0.36
ADRA1A P35348 1/20 0.36
HRH1 P35367 1/20 0.36
DRD3 P35462 1/20 0.36
SLC6A3 Q01959 1/20 0.36
HDAC1 Q13547 1/20 0.36
HDAC2 Q92769 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
CYP2C19 P33261 2/20 0.35

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
SCHEMBL20734556 0.88 GABRR1 (0.61) GABRR1CYP1A2ACE2BLMLTA4H
SCHEMBL15710642 0.81 CHRM1 (0.39) CYP1A2FOLH1CHRM1AKR1A1CHRM3
SCHEMBL22166664 0.81 ACE2 (0.53) GABRR1CYP1A2ACE2BLMTSHR
SCHEMBL9017649 0.80 GABRR1 (0.52) GABRR1CYP1A2ACE2BLMLTA4H
SCHEMBL6450939 0.79 GABRR1 (0.33) GABRR1CYP2C19MEN1GLAKMT2A
SCHEMBL24770936 0.78 CA1 (0.42) GABRR1CYP1A2CYP2C19MEN1GLA
SCHEMBL5139179 0.77 GABRR1 (0.72) GABRR1CYP1A2ACE2BLMLTA4H
SCHEMBL24200475 0.77 GAA (0.38) CYP2C19MEN1KMT2A
SCHEMBL22134234 0.76
SCHEMBL13259645 0.76

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10034869-B2 S1P modulating agents BIOGEN MA INC. (US) 2018-07-31 US disclosed
US-20180028511-A1 S1P MODULATING AGENTS BIOGEN IDEC MA 2018-02-01 US disclosed
US-9808449-B2 S1P modulating agents BIOGEN MA INC. (US) 2017-11-07 US disclosed
WO-2009117409-A2 A HIGH THROUGHPUT PROTEIN INTERACTION ASSAY MERCK & CO., INC. (US) 2009-09-24 WO disclosed
WO-2007088996-A1 TRISUBSTITUTED AMINE COMPOUNDS AS INHIBITORS OF -CHOLESTERYL ESTER TRANSFER PROTEIN CETP MITSUBISHI TANABE PHARMA CORPORATION (JP) 2007-08-09 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 (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-10034869-B2 S1P modulating agents S1PR2, S1PR1, S1PR3 GABRR1 400/4885CYP1A2 2926/4885ACE2 3038/4885
US-20180028511-A1 S1P MODULATING AGENTS S1PR2, S1PR1, S1PR3 GABRR1 188/4885CYP1A2 2647/4885ACE2 3023/4885

“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.