SCHEMBL4417880

SCHEMBL4417880

CSCCC(NC(=O)OCc1ccccc1)C(=O)NC1CCC(NC(=O)OC(C)(C)C)CC1CS(=O)(=O)c1ccc(Cl)cc1

nearest known ligand 0.51

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KLK5 Q9Y337 4/20 0.51
CA1 P00915 1/20 0.46
KLK7 P49862 5/20 0.44
CA2 P00918 1/20 0.40
LMNA P02545 2/20 0.40
MMP13 P45452 4/20 0.39
CACNA1B Q00975 1/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC2 Q92769 1/20 0.38
ALDH1A1 P00352 1/20 0.38
RECQL P46063 1/20 0.38
NPSR1 Q6W5P4 1/20 0.38
CTSK P43235 2/20 0.37
CTSL P07711 1/20 0.37
CTSB P07858 1/20 0.37

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
SCHEMBL4417877 1.00 KLK5 (0.51) KLK5CA1KLK7CA2LMNA
SCHEMBL3741467 0.85 KLK5 (0.56) KLK5CA1KLK7HDAC1HDAC2
SCHEMBL3743738 0.85 KLK5 (0.56) KLK5CA1KLK7HDAC1HDAC2
SCHEMBL3744576 0.85 KLK5 (0.56) KLK5CA1KLK7HDAC1HDAC2
SCHEMBL3743742 0.85 KLK5 (0.56) KLK5CA1KLK7HDAC1HDAC2
SCHEMBL3746777 0.83 KLK5 (0.48) KLK5CA1KLK7HDAC1HDAC2
SCHEMBL3746773 0.83 KLK5 (0.48) KLK5CA1KLK7HDAC1HDAC2
SCHEMBL3739985 0.82 CA1 (0.51) KLK5CA1HDAC1HDAC2CTSK
SCHEMBL3739980 0.82 CA1 (0.51) KLK5CA1HDAC1HDAC2CTSK
SCHEMBL4417528 0.81 ALDH1A1 (0.47) ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2098508-B1 Processes for preparing cyclic derivatives which are modulators of chemokine receptor activity BRISTOL MYERS SQUIBB CO (US) 2012-06-20 EP disclosed
EP-1606255-B1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL MYERS SQUIBB CO (US) 2009-11-11 EP disclosed
EP-2098508-A1 Cyclic derivatives as modulators of chemokine receptor activity Bristol-Myers Squibb Company (US) 2009-09-09 EP disclosed
US-20080114052-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY 2008-05-15 US disclosed
US-7338947-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB CO. (US) 2008-03-04 US disclosed
US-7183270-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2007-02-27 US disclosed
US-20070032541-A1 Cyclic derivatives as modulators of chemokine receptor activity CHERNEY ROBERT J 2007-02-08 US disclosed
US-20040186140-A1 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY 2004-09-23 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-20080114052-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY CCL11, CCL2, CCR1 KLK5 2829/4885CA1 1182/4885KLK7 2647/4885
US-20040186140-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCR1, CCL2 KLK5 2823/4885CA1 1188/4885KLK7 2664/4885
US-20070032541-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCL2, CCR1 KLK5 2829/4885CA1 1182/4885KLK7 2647/4885

“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.