Sugi Predict

Sugi Predict / Compounds / SCHEMBL4063547

SCHEMBL4063547

SCHEMBL4063547

CC(C)(C)OC(=O)N(Cc1ccc(CNC2CCCc3ccc(Br)nc32)cc1)Cc1ccccn1

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ HDAC1 Q13547 3/20 0.45
▸ HDAC6 Q9UBN7 2/20 0.45
▸ CXCR4 P61073 8/20 0.40
▸ KDM4E B2RXH2 2/20 0.37
▸ CYP3A4 P08684 3/20 0.36
▸ CYP2D6 P10635 3/20 0.36
▸ TSHR P16473 1/20 0.35
▸ HDAC3 O15379 1/20 0.35
▸ HDAC2 Q92769 1/20 0.35
▸ NCOR2 Q9Y618 1/20 0.35
▸ MEN1 O00255 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ HTR5A P47898 1/20 0.34
▸ OPRK1 P41145 1/20 0.33

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
SCHEMBL3312245 0.90 HDAC1 (0.54) HDAC1HDAC6CXCR4KDM4ECYP3A4
SCHEMBL4069323 0.83 TSHR (0.42) HDAC1HDAC6CXCR4KDM4ETSHR
SCHEMBL4065442 0.83 HDAC1 (0.38) HDAC1HDAC6CXCR4KDM4ECYP3A4
SCHEMBL3317722 0.82 KDM4E (0.41) HDAC1HDAC6CXCR4KDM4ETSHR
SCHEMBL7023033 0.79 HDAC1 (0.41) HDAC1HDAC6CXCR4KDM4ECYP3A4
SCHEMBL4063609 0.78 HDAC1 (0.49) HDAC1HDAC6CXCR4KDM4ECYP3A4
Bromide SCHEMBL5141041 0.77 HDAC1 (0.48) HDAC1HDAC6CXCR4KDM4ECYP3A4
SCHEMBL4067809 0.74 ALDH1A1 (0.41) HDAC1KDM4ETSHRHDAC3HDAC2
SCHEMBL4073546 0.72 CXCR4 (0.47) CXCR4CYP3A4CYP2D6
SCHEMBL4249245 0.72 HDAC3 (0.47) HDAC1KDM4ETSHRHDAC3HDAC2

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-1317445-B1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC (CA) 2009-03-11 — — EP disclosed
US-7396840-B2 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION (US) 2008-07-08 — — US disclosed
US-7084155-B2 Chemokine receptor binding heterocyclic compounds ANORMED (CA) 2006-08-01 — — US disclosed
US-20060128750-A1 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION 2006-06-15 — — US disclosed
US-6864265-B2 Chemokine receptor binding heterocyclic compounds ANORMED, INC. (CA) 2005-03-08 — — US disclosed
US-20040220207-A1 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION 2004-11-04 — — US disclosed
US-20030018046-A1 Chemokine receptor binding heterocyclic compounds GENZYME CORPORATION 2003-01-23 — — 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 (3 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-20040220207-A1 Chemokine receptor binding heterocyclic compounds CXCR3, ACKR3, CCR2 HDAC1 1111/4885HDAC6 805/4885CXCR4 7/4885
US-20060128750-A1 Chemokine receptor binding heterocyclic compounds CXCR4, CCR5, CXCR3 HDAC1 845/4885HDAC6 828/4885CXCR4 1/4885
US-20030018046-A1 Chemokine receptor binding heterocyclic compounds CXCR3, ACKR3, CCR2 HDAC1 1111/4885HDAC6 805/4885CXCR4 7/4885

“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.