SCHEMBL687306

SCHEMBL687306

CC(C)(C)OC(=O)Nc1cc(N)cc(C(F)(F)F)c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RXFP1 Q9HBX9 1/20 0.48
MAPT P10636 1/20 0.46
GPR35 Q9HC97 1/20 0.44
SLC13A3 Q8WWT9 1/20 0.43
P2RX1 P51575 2/20 0.43
TRPA1 O75762 1/20 0.42
CCR2 P41597 1/20 0.41
IKBKE Q14164 1/20 0.41
ALDH1A1 P00352 2/20 0.40
LMNA P02545 1/20 0.40
MAP4K4 O95819 1/20 0.40
PTGS1 P23219 1/20 0.40
ACP1 P24666 1/20 0.39
JUN P05412 2/20 0.39
NFKB1 P19838 2/20 0.39
NFKB2 Q00653 2/20 0.39
RELA Q04206 2/20 0.39
CA12 O43570 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39

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
SCHEMBL8574413 0.89 MAPT (0.57) RXFP1MAPTGPR35SLC13A3P2RX1
SCHEMBL30631299 0.88 MAP4K4 (0.41) RXFP1MAP4K4CA12CA1CA9
SCHEMBL28756123 0.88 MAP4K4 (0.41) RXFP1MAP4K4CA12CA1CA9
SCHEMBL10305747 0.86 MAP4K4 (0.46) ALDH1A1MAP4K4CA12CA1CA2
SCHEMBL13996788 0.84 MAPT (0.51) RXFP1MAPTGPR35SLC13A3P2RX1
SCHEMBL1358061 0.82 ACP1 (0.53) RXFP1MAPTGPR35SLC13A3TRPA1
SCHEMBL8572362 0.82 SLC13A3 (0.63) RXFP1MAPTGPR35SLC13A3P2RX1
SCHEMBL27118826 0.82 RXFP1 (0.46) RXFP1MAPTGPR35SLC13A3TRPA1
SCHEMBL6645666 0.81 RXFP1 (0.47) RXFP1MAPTGPR35SLC13A3P2RX1
SCHEMBL12097686 0.81 P2RY14 (0.48) RXFP1MAPTGPR35SLC13A3P2RX1

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 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130165440-A1 JAK1 Inhibitors EXELIXIS, INC. (US) 2013-06-27 US disclosed
WO-2012037132-A1 PHTALAZINE DERIVATIVES AS JAK1 INHIBITORS EXELIXIS, INC. (US) 2012-03-22 WO disclosed
EP-1667966-B1 N-ALKYLATED DIAMINOPROPANE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL MYERS SQUIBB CO (US) 2012-02-29 EP disclosed
US-7863333-B2 N-alkylated diaminopropane derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2011-01-04 US disclosed
EP-1617803-B1 MALONAMIDES AND MALONAMIDE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL MYERS SQUIBB CO (US) 2010-09-22 EP disclosed
EP-1667966-A4 N-ALKYLATED DIAMINOPROPANE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL MYERS SQUIBB CO (US) 2009-01-07 EP disclosed
US-7468440-B2 Malonamides and malonamide derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2008-12-23 US disclosed
EP-1660445-A4 LACTAMS OF ALKYLATED ACYCLIC DIAMINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL MYERS SQUIBB CO (US) 2008-07-16 EP disclosed
US-20080113976-A1 N-ALKYLATED DIAMINOPROPANE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY 2008-05-15 US disclosed
US-7317019-B2 N-alkylated diaminopropane derivatives as modulators of chemokine receptor activity BRISTOL MYERS SQUIBB CO. (US) 2008-01-08 US disclosed
EP-1617803-A4 MALONAMIDES AND MALONAMIDE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL MYERS SQUIBB CO (US) 2007-01-24 EP disclosed
EP-1667966-A1 N-ALKYLATED DIAMINOPROPANE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY Bristol-Myers Squibb Company (US) 2006-06-14 EP disclosed
EP-1660445-A1 LACTAMS OF ALKYLATED ACYCLIC DIAMINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY Bristol-Myers Squibb Company (US) 2006-05-31 EP disclosed
EP-1617803-A2 MALONAMIDES AND MALONAMIDE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY Bristol-Myers Squibb Company (US) 2006-01-25 EP disclosed
US-20050065147-A1 N-alkylated diaminopropane derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY 2005-03-24 US disclosed
WO-2005021498-A1 LACTAMS OF ALKYLATED ACYCLIC DIAMINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY (US) 2005-03-10 WO disclosed
WO-2005021499-A1 N-ALKYLATED DIAMINOPROPANE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY (US) 2005-03-10 WO disclosed
US-20050043392-A1 Lactams of alkylated acyclic diamine derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY 2005-02-24 US disclosed
US-20040235835-A1 Malonamides and malonamide derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY 2004-11-25 US disclosed
WO-2004098512-A2 MALONAMIDES AND MALONAMIDE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY (US) 2004-11-18 WO 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 (5 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-20040235835-A1 Malonamides and malonamide derivatives as modulators of chemokine receptor activity CCL11, CCL2, CCR1 RXFP1 127/4885MAPT 4455/4885GPR35 262/4885
US-20080113976-A1 N-ALKYLATED DIAMINOPROPANE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY CCL11, CCR1, CCR2 RXFP1 158/4885MAPT 4701/4885GPR35 63/4885
US-20050065147-A1 N-alkylated diaminopropane derivatives as modulators of chemokine receptor activity CCL11, CCR1, CCR2 RXFP1 158/4885MAPT 4701/4885GPR35 63/4885
US-20130165440-A1 JAK1 Inhibitors JAK1, JAK2, JAK3 RXFP1 147/4885MAPT 2899/4885GPR35 1636/4885
US-20050043392-A1 Lactams of alkylated acyclic diamine derivatives as modulators of chemokine receptor activity CCL11, CCR1, CCL2 RXFP1 91/4885MAPT 4432/4885GPR35 118/4885

“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.