SCHEMBL968954

SCHEMBL968954

NCCCC[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)NC(=O)OCc1ccccc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MGLL Q99685 2/20 0.48
PRSS1 P07477 2/20 0.47
PRSS2 P07478 2/20 0.47
PRSS3 P35030 2/20 0.47
TPSAB1 Q15661 2/20 0.47
TGM2 P21980 1/20 0.47
ECE1 P42892 1/20 0.43
CPB1 P15086 1/20 0.43
CPB2 Q96IY4 1/20 0.43
HDAC3 O15379 1/20 0.42
HDAC4 P56524 1/20 0.42
HDAC1 Q13547 1/20 0.42
HDAC7 Q8WUI4 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
HDAC9 Q9UKV0 1/20 0.42
HDAC5 Q9UQL6 1/20 0.42

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
SCHEMBL968952 0.85 HDAC4 (0.60) MGLLTGM2HDAC3HDAC4HDAC1
SCHEMBL3460296 0.81 CA12 (0.46) MEN1KMT2AKDM4EXBP1MAPT
SCHEMBL10180793 0.77 MGLL (0.45) MGLLTGM2MEN1KMT2AKDM4E
SCHEMBL12606012 0.76 SIRT2 (0.53) PRSS1PRSS2PRSS3TPSAB1TGM2
SCHEMBL964299 0.75 CA12 (0.49) HDAC3HDAC1HDAC2HDAC10HDAC11
SCHEMBL3460784 0.74 TP53 (0.50) MEN1KMT2AXBP1MAPTALDH1A1
SCHEMBL19688778 0.74 MGLL (0.76) MGLLMEN1KMT2AKDM4EXBP1
Hydrochloric Acid SCHEMBL7601560 0.74 CPB1 (0.44) PRSS1PRSS2PRSS3TPSAB1ECE1
SCHEMBL963655 0.74 SIRT2 (0.56) MGLLTGM2SIRT2SIRT1SIRT3
SCHEMBL9195814 0.73 LTA4H (0.60) ECE1CPB1CPB2SIRT2SIRT1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110021525-A1 P70S6 Kinase Modulators and Method of Use EXELIXIS, INC. (US) 2011-01-27 US claimed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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 MGLL 4218/4885PRSS1 2544/4885PRSS2 3952/4885

“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.