SCHEMBL963584

SCHEMBL963584

C[S+]([O-])c1nc(N)nc(NCCC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HDAC3 O15379 1/20 0.42
▸ HDAC1 Q13547 1/20 0.42
▸ HDAC2 Q92769 1/20 0.42
▸ HDAC10 Q969S8 1/20 0.42
▸ HDAC11 Q96DB2 1/20 0.42
▸ HDAC8 Q9BY41 1/20 0.42
▸ HDAC6 Q9UBN7 1/20 0.42
▸ NCOR2 Q9Y618 1/20 0.42
▸ SMN1; SMN2 Q16637 3/20 0.41
▸ MAPT P10636 6/20 0.41
▸ RXFP1 Q9HBX9 2/20 0.41
▸ TP53 P04637 2/20 0.41
▸ LMNA P02545 3/20 0.40
▸ ALDH1A1 P00352 3/20 0.40
▸ POLB P06746 1/20 0.40
▸ KMT2A Q03164 5/20 0.40
▸ MEN1 O00255 4/20 0.40
▸ GAA P10253 2/20 0.40
▸ XBP1 P17861 1/20 0.40
▸ NPSR1 Q6W5P4 1/20 0.40

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
SCHEMBL965968 0.84 KMT2A (0.55) HDAC3HDAC1HDAC2HDAC10HDAC11
SCHEMBL963272 0.84 SMN1; SMN2 (0.47) HDAC3HDAC1HDAC2HDAC10HDAC11
SCHEMBL963690 0.84 SMN1; SMN2 (0.44) HDAC3HDAC1HDAC2HDAC10HDAC11
SCHEMBL963580 0.82 PIK3CD (0.41) SMN1; SMN2MAPTTP53LMNAALDH1A1
SCHEMBL3459729 0.82 KMT2A (0.59) SMN1; SMN2MAPTRXFP1TP53LMNA
SCHEMBL10180805 0.80 PIK3CD (0.40) SMN1; SMN2MAPTTP53LMNAALDH1A1
SCHEMBL10327214 0.76 L3MBTL1 (0.45) HDAC3HDAC1HDAC2HDAC10HDAC11
SCHEMBL10327162 0.76 TP53 (0.40) SMN1; SMN2TP53LMNAALDH1A1POLB
SCHEMBL968748 0.76 KMT2A (0.57) SMN1; SMN2MAPTRXFP1TP53LMNA
SCHEMBL963582 0.75 HDAC1 (0.35) HDAC1HDAC8HDAC6

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 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
EP-1678168-A4 P70S6 KINASE MODULATORS AND METHOD OF USE EXELIXIS INC (US) 2008-09-24 — — EP disclosed
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EXELIXIS, INC. 2007-09-06 — — US disclosed
EP-1678168-A2 P70S6 KINASE MODULATORS AND METHOD OF USE Exelixis, Inc. (US) 2006-07-12 — — EP disclosed
WO-2005039506-A2 P70S6 KINASE MODULATORS AND METHOD OF USE EXELIXIS, INC. (US) 2005-05-06 — — WO 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 HDAC3 648/4885HDAC1 665/4885HDAC2 1028/4885
US-20070208020-A1 P70S6 Kinase Modulators And Method Of Use EEF2K, RPS6KA3, MTOR HDAC3 648/4885HDAC1 665/4885HDAC2 1028/4885

“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