SCHEMBL12365322

SCHEMBL12365322

[C-]#[N+]c1cc(C)ccc1C1=CCCc2ccc(C(=O)O)cc21

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SRD5A2 P31213 4/20 0.38
▸ SRD5A1 P18405 3/20 0.38
▸ CSNK2A2 P19784 1/20 0.36
▸ CSNK2B P67870 1/20 0.36
▸ CSNK2A1 P68400 1/20 0.36
▸ CSNK2A3 Q8NEV1 1/20 0.36
▸ ALDH1A1 P00352 3/20 0.35
▸ CA12 O43570 1/20 0.34
▸ CA1 P00915 1/20 0.34
▸ CA9 Q16790 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ TSHR P16473 1/20 0.34
▸ RARB P10826 2/20 0.33
▸ TDP2 O95551 1/20 0.33
▸ AKR1C3 P42330 2/20 0.33
▸ RARA P10276 1/20 0.33
▸ RARG P13631 1/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ GAA P10253 1/20 0.33
▸ MAPT P10636 1/20 0.33

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
SCHEMBL12365029 0.88 SRD5A2 (0.46) SRD5A2SRD5A1ALDH1A1TDP2KDM4E
SCHEMBL12365308 0.87 TDP1 (0.38) ALDH1A1CA12CA1CA9SMN1; SMN2
SCHEMBL12365096 0.86 MAPK14 (0.42) SRD5A2SRD5A1ALDH1A1TDP2AKR1C3
SCHEMBL12366052 0.86 SRD5A2 (0.49) SRD5A2SRD5A1ALDH1A1TSHRTDP2
SCHEMBL12365323 0.85 KDM4E (0.43) SRD5A2SRD5A1ALDH1A1CA1SMN1; SMN2
SCHEMBL12365338 0.85 SRD5A2 (0.41) SRD5A2SRD5A1CSNK2A2CSNK2BCSNK2A1
SCHEMBL12366764 0.85 HTR2B (0.42) —
SCHEMBL12365339 0.83 JAK2 (0.40) SRD5A2SRD5A1CSNK2A2CSNK2BCSNK2A1
SCHEMBL12365696 0.83 SRD5A2 (0.42) SRD5A2SRD5A1CSNK2A2CSNK2BCSNK2A1
SCHEMBL12365963 0.81 SRD5A2 (0.39) SRD5A2SRD5A1ALDH1A1TDP2

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-20110207729-A1 BICYCLIC ACYLGUANIDINE DERIVATIVE ASTELLAS PHARMA INC. (JP) 2011-08-25 — — 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-20110207729-A1 BICYCLIC ACYLGUANIDINE DERIVATIVE HTR5A, HTR2A, HTR1E SRD5A2 412/4885SRD5A1 247/4885CSNK2A2 4467/4885

“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.

Send feedback