SCHEMBL13044211

SCHEMBL13044211

COC(=O)c1cccc(-c2cccc(C(=O)C(C)(C)C)c2)c1

nearest known ligand 0.56

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CA12 O43570 2/20 0.56
CA9 Q16790 2/20 0.56
CA1 P00915 1/20 0.56
CA2 P00918 1/20 0.56
GABRG2 P18507 1/20 0.56
GABRB3 P28472 1/20 0.56
GABRA5 P31644 1/20 0.56
GABRA3 P34903 1/20 0.56
ERN1 O75460 4/20 0.55
CDK8 P49336 1/20 0.55
PLAU P00749 2/20 0.51
NEK1 Q96PY6 4/20 0.50
PDK2 Q15119 1/20 0.50
LOXL2 Q9Y4K0 1/20 0.49
TSHR P16473 1/20 0.48
CYP4F2 P78329 1/20 0.47
CYP4A11 Q02928 1/20 0.47

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
SCHEMBL4950995 0.91 TSHR (0.53) CA12CA9CA1CA2GABRG2
SCHEMBL67941 0.88 CA12 (0.68) CA12CA9CA1CA2GABRG2
SCHEMBL27715902 0.86 CA12 (0.71) CA12CA9CA1CA2GABRG2
SCHEMBL1221576 0.82 TSHR (0.67) CA12CA9CA1CA2GABRG2
SCHEMBL29410906 0.82 TSHR (0.67) CA12CA9CA1CA2GABRG2
SCHEMBL14226740 0.82 KMO (0.60)
SCHEMBL13044219 0.81 RXRA (0.65) CA12CA9CA1CA2ERN1
SCHEMBL17348229 0.81 CA12 (0.60) CA12CA9CA1CA2GABRG2
Hydrochloric Acid SCHEMBL29506745 0.81 CA12 (0.65) CA12CA9CA1CA2GABRG2
SCHEMBL3032014 0.81 KMO (0.63) CA12CA9CA1CA2GABRG2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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

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-20070032526-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCL2, CCR1 CA12 2785/4885CA9 2596/4885CA1 1254/4885
US-20090124668-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY CCL11, CCL2, CCR1 CA12 2785/4885CA9 2596/4885CA1 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.