SCHEMBL3744576

SCHEMBL3744576

COCC1CC(NC(=O)OC(C)(C)C)CCC1NC(=O)C(CCSC)NC(=O)OCc1ccccc1

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KLK5 Q9Y337 4/20 0.56
KLK7 P49862 4/20 0.49
CA1 P00915 1/20 0.43
HDAC1 Q13547 1/20 0.42
HDAC2 Q92769 1/20 0.42
CTSK P43235 7/20 0.41
CTSL P07711 3/20 0.41
CTSB P07858 1/20 0.41
TSHR P16473 1/20 0.40
FNTA P49354 1/20 0.40
FNTB P49356 1/20 0.40
MME P08473 1/20 0.40
ANPEP P15144 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
SCHEMBL3741467 1.00 KLK5 (0.56) KLK5KLK7CA1HDAC1HDAC2
SCHEMBL3743738 0.91 KLK5 (0.56) KLK5KLK7CA1HDAC1HDAC2
SCHEMBL3743742 0.91 KLK5 (0.56) KLK5KLK7CA1HDAC1HDAC2
SCHEMBL4417880 0.85 KLK5 (0.51) KLK5KLK7CA1HDAC1HDAC2
SCHEMBL4417877 0.85 KLK5 (0.51) KLK5KLK7CA1HDAC1HDAC2
SCHEMBL3736732 0.84 CPB1 (0.52) CA1CTSKCTSLCTSBTSHR
SCHEMBL27647240 0.84 CPB1 (0.52) CA1CTSKCTSLCTSBTSHR
SCHEMBL3736730 0.84 CPB1 (0.52) CA1CTSKCTSLCTSBTSHR
SCHEMBL3746773 0.82 KLK5 (0.48) KLK5KLK7CA1HDAC1HDAC2
SCHEMBL3746777 0.82 KLK5 (0.48) KLK5KLK7CA1HDAC1HDAC2

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-1656345-B1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL MYERS SQUIBB CO (US) 2013-10-16 EP disclosed
US-7829571-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2010-11-09 US disclosed
US-20090124668-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY 2009-05-14 US disclosed
US-7482335-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2009-01-27 US disclosed
US-20070032526-A1 Cyclic derivatives as modulators of chemokine receptor activity CARTER PEROY H 2007-02-08 US disclosed
US-7163937-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2007-01-16 US disclosed
US-20050054627-A1 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY 2005-03-10 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-20070032526-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCL2, CCR1 KLK5 2765/4885KLK7 2512/4885CA1 1254/4885
US-20090124668-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY CCL11, CCL2, CCR1 KLK5 2765/4885KLK7 2512/4885CA1 1254/4885
US-20050054627-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCL2, CCR1 KLK5 2765/4885KLK7 2512/4885CA1 1254/4885

“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.