SCHEMBL12277076

SCHEMBL12277076

[C-]#[N+]c1nc(-c2ccc(F)cc2)c(C(C)C)s1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTR2A P28223 1/20 0.36
▸ HTR2C P28335 1/20 0.36
▸ HTR2B P41595 1/20 0.36
▸ CYP1A1 P04798 1/20 0.35
▸ CYP1A2 P05177 1/20 0.35
▸ CYP1B1 Q16678 1/20 0.35
▸ MAPK14 Q16539 4/20 0.35
▸ MAPK9 P45984 1/20 0.35
▸ CSNK1D P48730 1/20 0.35
▸ MAPK10 P53779 1/20 0.35
▸ GCGR P47871 3/20 0.35
▸ MAPK13 O15264 2/20 0.35
▸ MAPK12 P53778 2/20 0.35
▸ MAPK11 Q15759 2/20 0.35
▸ PTGS2 P35354 7/20 0.34
▸ PTGS1 P23219 3/20 0.34
▸ KDM5B Q9UGL1 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.33
▸ PKM P14618 1/20 0.33
▸ MYC P01106 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
SCHEMBL6909946 0.77 HTR2A (0.39) HTR2AHTR2CHTR2BCYP1A1CYP1A2
SCHEMBL16692648 0.72 ADORA1 (0.47) CYP1A1CYP1A2CYP1B1PTGS2ALDH1A1
SCHEMBL23791840 0.62 KDM5B (0.40) KDM5BALDH1A1MYCWDR5PTGDR2
SCHEMBL3826066 0.62 ALDH1A1 (0.39) PTGS2ALDH1A1MYCWDR5PTGDR2
SCHEMBL23782515 0.61 MYC (0.50) CYP1A2PTGS2ALDH1A1MYCWDR5
SCHEMBL10589844 0.61 ADORA2A (0.44) HTR2AHTR2CHTR2BMAPK14MAPK9
SCHEMBL17051053 0.61 ADAMTS5 (0.46) CYP1A1CYP1A2CYP1B1ALDH1A1PTGDR2
SCHEMBL12661406 0.61 NTRK1 (0.49) CYP1A1CYP1A2CYP1B1PTGS2PTGS1
SCHEMBL14275905 0.61 CYP1A1 (0.49) CYP1A1CYP1A2CYP1B1PTGS2ALDH1A1
SCHEMBL3825168 0.60 ALDH1A1 (0.64) CYP1A2PTGS2ALDH1A1MYCWDR5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130231335-A1 INHIBITORS OF POLO-LIKE KINASE ELAN PHARMACEUTICALS, INC. (US) 2013-09-05 — — US disclosed
US-8445503-B2 Inhibitors of polo-like kinase ELAN PHARMACEUTICALS, INC. (US) 2013-05-21 — — US disclosed
US-20110212942-A1 INHIBITORS OF POLO-LIKE KINASE ELAN PHARMACEUTICALS, INC. 2011-09-01 — — 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 (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-20110212942-A1 INHIBITORS OF POLO-LIKE KINASE PLK1, POLK, POLR2E HTR2A 4444/4885HTR2C 4521/4885HTR2B 4356/4885
US-20130231335-A1 INHIBITORS OF POLO-LIKE KINASE POLK, PLK1, POLR2E HTR2A 4454/4885HTR2C 4540/4885HTR2B 4381/4885

“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.

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