SCHEMBL23168317

SCHEMBL23168317

CC(C)C(=O)NCCNC1CCNCC1

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GNAI3 P08754 4/20 0.44
GNAO1 P09471 4/20 0.44
GNAI1 P63096 4/20 0.44
SIGMAR1 Q99720 2/20 0.43
DPP4 P27487 2/20 0.41
FAP Q12884 2/20 0.41
PREP P48147 1/20 0.41
EPHX1 P07099 3/20 0.41
SOS1 Q07889 1/20 0.40
POLB P06746 1/20 0.37
DPP8 Q6V1X1 1/20 0.36
DPP9 Q86TI2 1/20 0.36
RAD52 P43351 1/20 0.36
CHRM1 P11229 1/20 0.35
KCNH2 Q12809 1/20 0.34
CYP2D6 P10635 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 1/20 0.34
KMT2A Q03164 1/20 0.34

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
SCHEMBL13115902 0.83 DPP4 (0.47) SIGMAR1DPP4FAPPREPEPHX1
SCHEMBL13115939 0.81 DPP4 (0.42) SIGMAR1DPP4FAPPREPCHRM1
SCHEMBL23168316 0.80 SMYD3 (0.45) DPP4FAPPREPCHRM1CYP2D6
SCHEMBL12413657 0.78 SIGMAR1 (0.57) SIGMAR1EPHX1CHRM1
SCHEMBL255421 0.74 EPHX1 (0.59) GNAI3GNAO1GNAI1SIGMAR1EPHX1
SCHEMBL13115960 0.74 DPP4 (0.40) DPP4FAPPREPCHRM1CYP2D6
SCHEMBL10446115 0.74 ALOX15 (0.54) GNAI3GNAO1GNAI1SIGMAR1DPP4
SCHEMBL13115936 0.73 CXCR4 (0.56) SIGMAR1DPP4FAPPREPEPHX1
SCHEMBL13115928 0.73 DPP4 (0.42) DPP4FAPPREPRAD52CYP2D6
SCHEMBL20075929 0.73 EPHX1 (0.54) GNAI3GNAO1GNAI1EPHX1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210094912-A1 INDOLE DERIVATIVES AS EFFLUX PUMP INHIBITORS RUTGERS, THE STATE UNIVERISTY OF NEW JERSEY (US) 2021-04-01 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-20210094912-A1 INDOLE DERIVATIVES AS EFFLUX PUMP INHIBITORS ABCB11, ABCB1, ABCG2 GNAI3 412/4885GNAO1 1747/4885GNAI1 341/4885

“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.