SCHEMBL964987

SCHEMBL964987

CCOc1nc(N)nc(NN(C(N)=O)c2cccc(C(F)(F)F)c2)c1C#N

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ POLQ O75417 2/20 0.41
▸ MAPK8 P45983 16/20 0.39
▸ RPS27 P42677 4/20 0.39
▸ MAPK9 P45984 14/20 0.39
▸ MAPK10 P53779 3/20 0.39
▸ PRKD3 O94806 2/20 0.39
▸ PRKD2 Q9BZL6 2/20 0.39
▸ MAP4K4 O95819 1/20 0.39
▸ MAP4K2 Q12851 1/20 0.39
▸ PKN2 Q16513 1/20 0.39
▸ STK17A Q9UEE5 1/20 0.39
▸ ALDH1A1 P00352 1/20 0.37
▸ CYP1A2 P05177 1/20 0.37
▸ CTSL P07711 1/20 0.37
▸ CTSB P07858 1/20 0.37
▸ CYP3A4 P08684 1/20 0.37
▸ CYP2C9 P11712 1/20 0.37
▸ CTSS P25774 1/20 0.37
▸ CYP2C19 P33261 1/20 0.37
▸ CTSK P43235 1/20 0.37

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
SCHEMBL967922 0.90 KDM4E (0.37) POLQMAPK8MAPK9CYP1A2CTSL
SCHEMBL963269 0.86 KDM4E (0.37) POLQMAPK8MAPK9MAPK10CYP1A2
SCHEMBL964492 0.83 MEN1 (0.42) ALDH1A1CYP1A2CTSLCTSBCYP3A4
SCHEMBL10180844 0.81 MAPK8 (0.43) POLQMAPK8RPS27MAPK9MAPK10
SCHEMBL965966 0.79 MEN1 (0.43) POLQALDH1A1CYP1A2CYP3A4CYP2C9
SCHEMBL963687 0.78 ALDH1A1 (0.37) POLQALDH1A1CYP1A2CTSLCTSB
SCHEMBL963582 0.78 HDAC1 (0.35) POLQCYP1A2CTSLCTSBCYP3A4
SCHEMBL963926 0.77 ALDH1A1 (0.48) MAPK8MAPK9MAPK10PRKD3PRKD2
SCHEMBL10180176 0.77 MAPK8 (0.38) POLQMAPK8RPS27MAPK9MAPK10
SCHEMBL968039 0.76 POLQ (0.39) POLQMAPK8RPS27MAPK9MAPK10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1678168-B1 P70S6 KINASE MODULATORS AND METHOD OF USE EXELIXIS INC (US) 2012-07-11 — — EP claimed
US-20110021525-A1 P70S6 Kinase Modulators and Method of Use EXELIXIS, INC. (US) 2011-01-27 — — US claimed
US-7816353-B2 P70S6 kinase modulators and method of use EXELIXIS, INC. (US) 2010-10-19 — — US claimed
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EXELIXIS, INC. 2007-09-06 — — US claimed
EP-1678168-B1 P70S6 KINASE MODULATORS AND METHOD OF USE EXELIXIS INC (US) 2012-07-11 — — EP disclosed
US-7816353-B2 P70S6 kinase modulators and method of use EXELIXIS, INC. (US) 2010-10-19 — — US disclosed
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EXELIXIS, INC. 2007-09-06 — — 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-20110021525-A1 P70S6 Kinase Modulators and Method of Use EEF2K, RPS6KA3, MTOR POLQ 2689/4885MAPK8 317/4885RPS27 641/4885
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EEF2K, RPS6KA3, MTOR POLQ 2689/4885MAPK8 317/4885RPS27 641/4885

“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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