SCHEMBL4780249

SCHEMBL4780249

Cc1ncccc1NC[C@@]1(N)CCNC1

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 2/20 0.42
ROCK1 Q13464 2/20 0.42
CDC42BPB Q9Y5S2 2/20 0.42
CDC42BPA Q5VT25 1/20 0.42
P2RX7 Q99572 1/20 0.33
ADRA1A P35348 1/20 0.32
CHRNB2 P17787 1/20 0.31
CHRNA4 P43681 1/20 0.31
ALDH1A1 P00352 1/20 0.31
HPGD P15428 1/20 0.31
HSD17B10 Q99714 1/20 0.31
NMT1 P30419 1/20 0.30

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
SCHEMBL4780256 1.00 ROCK2 (0.42) ROCK2ROCK1CDC42BPBCDC42BPAP2RX7
SCHEMBL8670176 0.68 HTT (0.50) P2RX7ADRA1AALDH1A1NMT1
SCHEMBL31613110 0.68 HTT (0.50) P2RX7ADRA1AALDH1A1NMT1
SCHEMBL4725704 0.68 SLC6A2 (0.39) ADRA1AALDH1A1
SCHEMBL4920998 0.68 SLC6A2 (0.39) ADRA1AALDH1A1
SCHEMBL4921004 0.68 SLC6A2 (0.39) ADRA1AALDH1A1
SCHEMBL4779828 0.68 AKT2 (0.52) ROCK2
SCHEMBL4779830 0.68 AKT2 (0.52) ROCK2
SCHEMBL8508286 0.66 GRM5 (0.51) P2RX7NMT1
SCHEMBL24672201 0.66 ROCK2 (0.89) ROCK2ROCK1CDC42BPBCDC42BPA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080051419-A1 AMINE DERIVATIVES USEFUL AS ANTICANCER AGENTS PFIZER INC. 2008-02-28 US disclosed
WO-2008012635-A2 AMINE DERIVATIVES USEFUL AS ANTICANCER AGENTS PFIZER PRODUCTS INC. (US) 2008-01-31 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 (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-20080051419-A1 AMINE DERIVATIVES USEFUL AS ANTICANCER AGENTS CCNY, CCND2, CCND1 ROCK2 680/4885ROCK1 215/4885CDC42BPB 2238/4885

“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.