SCHEMBL3423633

SCHEMBL3423633

Cn1c(CC(=O)O)nc2c(C(F)(F)F)cccc21.[LiH]

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PPARG P37231 1/20 0.43
HDAC6 Q9UBN7 2/20 0.41
NTRK1 P04629 1/20 0.40
NTRK2 Q16620 1/20 0.40
AKR1B1 P15121 2/20 0.39
NR1H2 P55055 2/20 0.38
NR1H3 Q13133 2/20 0.38
GRM2 Q14416 3/20 0.38
DRD4 P21917 1/20 0.38
HRH4 Q9H3N8 1/20 0.37
CXCR3 P49682 1/20 0.37
ADAMTS5 Q9UNA0 1/20 0.37
DRD3 P35462 1/20 0.37
RORC P51449 1/20 0.36
PTGES O14684 1/20 0.36
PTGS2 P35354 2/20 0.36
AKT1 P31749 1/20 0.36

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
Lithium Ion SCHEMBL3423635 0.85 PPARG (0.40) PPARGHDAC6NTRK1NTRK2NR1H2
SCHEMBL3426153 0.82 NR1H2 (0.42) PPARGNTRK1NTRK2NR1H2NR1H3
SCHEMBL17933571 0.72 HDAC6 (0.72) HDAC6AKR1B1ADAMTS5
SCHEMBL26375284 0.71 CYP1A2 (0.47) NR1H2NR1H3GRM2
SCHEMBL21555501 0.70 HSD11B1 (0.41) NTRK1NTRK2GRM2HRH4
SCHEMBL900721 0.70 HSD11B1 (0.54) NR1H2NR1H3PTGS2
SCHEMBL15780474 0.69 MAPT (0.37) PPARGHDAC6NR1H2NR1H3GRM2
SCHEMBL3367539 0.69 CCR2 (0.46) PTGES
SCHEMBL27765373 0.69 NR1H2 (0.47) PPARGNR1H2NR1H3
SCHEMBL24910306 0.68 NR1H2 (0.47) NR1H2NR1H3GRM2DRD4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7696205-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2010-04-13 US disclosed
US-20080108678-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY 2008-05-08 US disclosed
US-7291615-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2007-11-06 US disclosed
US-20040235836-A1 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY 2004-11-25 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-20040235836-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCR1, CCL2 PPARG 1236/4885HDAC6 2163/4885NTRK1 3322/4885
US-20080108678-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY CCL11, CCL2, CCR1 PPARG 1021/4885HDAC6 2051/4885NTRK1 3128/4885

“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.