SCHEMBL10327478

SCHEMBL10327478

CCCOc1nc(N)nc(N(C)[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.42
▸ MAPT P10636 2/20 0.42
▸ LMNA P02545 1/20 0.42
▸ ALOX12 P18054 1/20 0.42
▸ CCR6 P51684 1/20 0.42
▸ NPSR1 Q6W5P4 1/20 0.42
▸ MAPK8 P45983 3/20 0.41
▸ PRKD3 O94806 2/20 0.41
▸ MAP4K4 O95819 1/20 0.41
▸ MAP4K2 Q12851 1/20 0.41
▸ PKN2 Q16513 1/20 0.41
▸ MAP4K5 Q9Y4K4 1/20 0.41
▸ KMT2A Q03164 2/20 0.40
▸ SMN1; SMN2 Q16637 2/20 0.40
▸ MEN1 O00255 1/20 0.40
▸ CYP1A2 P05177 1/20 0.40
▸ POLB P06746 1/20 0.40
▸ CYP3A4 P08684 1/20 0.40
▸ CYP2C9 P11712 1/20 0.40
▸ RXFP1 Q9HBX9 3/20 0.39

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
SCHEMBL10327289 0.94 MAPK8 (0.43) ALDH1A1MAPTALOX12NPSR1MAPK8
SCHEMBL10327120 0.89 SMN1; SMN2 (0.42) ALDH1A1MAPTLMNAKMT2ASMN1; SMN2
SCHEMBL10180545 0.84 MAPK8 (0.41) ALDH1A1MAPTLMNAALOX12CCR6
SCHEMBL3459370 0.84 ALDH1A1 (0.43) ALDH1A1MAPTLMNAALOX12CCR6
SCHEMBL10327078 0.83 SMN1; SMN2 (0.48) ALDH1A1MAPTLMNANPSR1KMT2A
SCHEMBL12946926 0.82 MAPK8 (0.42) MAPK8PRKD3MAP4K4MAP4K2PKN2
SCHEMBL10327468 0.82 MAPK8 (0.50) ALDH1A1MAPK8PRKD3MAP4K4MAP4K2
SCHEMBL10327162 0.81 TP53 (0.40) ALDH1A1LMNAKMT2ASMN1; SMN2MEN1
SCHEMBL12947079 0.81 MAPK8 (0.45) ALDH1A1MAPK8PRKD3MAP4K4MAP4K2
SCHEMBL12947039 0.81 MAPK8 (0.38) ALDH1A1MAPTALOX12NPSR1MAPK8

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 6 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 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-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 ALDH1A1 4491/4885MAPT 3812/4885LMNA 3817/4885
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EEF2K, RPS6KA3, MTOR ALDH1A1 4491/4885MAPT 3812/4885LMNA 3817/4885

“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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