SCHEMBL3459965

SCHEMBL3459965

CCOc1nc(N)nc(N[C@@H](CCCNC(C)=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MAPK8 P45983 4/20 0.39
▸ MAPK9 P45984 4/20 0.39
▸ PRKD3 O94806 2/20 0.39
▸ MAPK10 P53779 2/20 0.39
▸ MAP4K4 O95819 1/20 0.39
▸ MAP4K2 Q12851 1/20 0.39
▸ PKN2 Q16513 1/20 0.39
▸ PRKD2 Q9BZL6 1/20 0.39
▸ STK17A Q9UEE5 1/20 0.39
▸ TRPV4 Q9HBA0 1/20 0.38
▸ ALDH1A1 P00352 3/20 0.37
▸ KMT2A Q03164 3/20 0.37
▸ MEN1 O00255 2/20 0.37
▸ POLB P06746 2/20 0.37
▸ ALOX12 P18054 1/20 0.37
▸ NPSR1 Q6W5P4 1/20 0.37
▸ HDAC4 P56524 1/20 0.37
▸ MEF2D Q14814 1/20 0.37
▸ CYP1A2 P05177 1/20 0.37
▸ CYP3A4 P08684 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
SCHEMBL10181069 0.94 ALDH1A1 (0.39) MAPK8MAPK9PRKD3MAPK10TRPV4
SCHEMBL12947087 0.94 MAPK8 (0.38) MAPK8MAPK9PRKD3MAPK10MAP4K4
SCHEMBL968111 0.93 MAPK8 (0.37) MAPK8MAPK9PRKD3MAPK10MAP4K4
SCHEMBL12947395 0.93 TRPV4 (0.41) MAPK8MAPK9TRPV4ALDH1A1KMT2A
SCHEMBL968114 0.92 HDAC4 (0.40) MAPK8MAPK9PRKD3MAPK10MAP4K4
SCHEMBL964495 0.92 CA1 (0.43) MAPK8MAPK9PRKD3ALDH1A1KMT2A
SCHEMBL963866 0.91 HDAC4 (0.41) MAPK8MAPK9PRKD3MAPK10MAP4K4
SCHEMBL10327528 0.90 TRPV4 (0.41) TRPV4ALDH1A1KMT2AMEN1POLB
SCHEMBL967914 0.90 MAPT (0.40) MAPK8MAPK9PRKD3MAPK10MAP4K4
SCHEMBL3459305 0.90 LCK (0.39) MAPK8MAPK9PRKD3MAPK10MAP4K4

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 9 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-7816353-B2 P70S6 kinase modulators and method of use EXELIXIS, INC. (US) 2010-10-19 — — US claimed
EP-1678168-B1 P70S6 KINASE MODULATORS AND METHOD OF USE EXELIXIS INC (US) 2012-07-11 — — EP disclosed
US-20110021525-A1 P70S6 Kinase Modulators and Method of Use EXELIXIS, INC. (US) 2011-01-27 — — US disclosed
US-7816353-B2 P70S6 kinase modulators and method of use EXELIXIS, INC. (US) 2010-10-19 — — US disclosed
US-7816353-B2 P70S6 kinase modulators and method of use EXELIXIS, INC. (US) 2010-10-19 — — US 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
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 MAPK8 317/4885MAPK9 193/4885PRKD3 60/4885
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EEF2K, RPS6KA3, MTOR MAPK8 317/4885MAPK9 193/4885PRKD3 60/4885

“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