SCHEMBL951654

SCHEMBL951654

N#CCC(=O)c1ccncc1Cl

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.41
KMT2A Q03164 4/20 0.37
MEN1 O00255 3/20 0.37
ROCK2 O75116 1/20 0.37
ROCK1 Q13464 1/20 0.37
GALR3 O60755 1/20 0.37
NR2F2 P24468 1/20 0.37
KDM4C Q9H3R0 3/20 0.37
GAA P10253 1/20 0.36
ALDH1A1 P00352 3/20 0.36
KDM4E B2RXH2 2/20 0.36
KDM6B O15054 1/20 0.36
KDM4A O75164 1/20 0.36
THRB P10828 1/20 0.36
KDM4D Q6B0I6 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
NOD2 Q9HC29 1/20 0.35
MAPK1 P28482 1/20 0.35
HIF1A Q16665 1/20 0.35

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
SCHEMBL25214086 0.80 TDP1 (0.42) MAPTKMT2AMEN1KDM4CGAA
SCHEMBL22286141 0.77 GSK3B (0.41) MAPTKMT2AMEN1ROCK2ROCK1
SCHEMBL21578885 0.77 KDM4C (0.41) MAPTKMT2AMEN1ROCK2ROCK1
SCHEMBL954348 0.76 ALDH1A1 (0.62) MAPTKMT2AMEN1ALDH1A1KDM4E
SCHEMBL29487646 0.76 ALDH1A1 (0.62) MAPTKMT2AMEN1ALDH1A1KDM4E
SCHEMBL135637 0.75 MAPT (0.56) MAPTKMT2AMEN1ALDH1A1KDM4E
SCHEMBL1855966 0.73 CTSL (0.47) MAPTKMT2AMEN1GAAALDH1A1
SCHEMBL13316247 0.73 NOD2 (0.38) MAPTKMT2AMEN1ROCK2ROCK1
SCHEMBL12914241 0.73 ROCK2 (0.37) MAPTKMT2AMEN1ROCK2ROCK1
SCHEMBL4151911 0.73 KCNH2 (0.46) MAPTKMT2AMEN1ALDH1A1L3MBTL1

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
US-8304539-B2 Fused heteroaryl modulators of glucocorticoid receptor, AP-1, and/or NF-κB activity and use thereof BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-06 US disclosed
US-8304539-B2 Fused heteroaryl modulators of glucocorticoid receptor, AP-1, and/or NF-κB activity and use thereof BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-06 US disclosed
US-20110002952-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kappaB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY 2011-01-06 US disclosed
US-20110002952-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kappaB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY 2011-01-06 US disclosed
EP-2247597-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KB ACTIVITY AND USE THEREOF Bristol-Myers Squibb Company (US) 2010-11-10 EP disclosed
WO-2009100171-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY (US) 2009-08-13 WO disclosed
WO-2009100171-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY (US) 2009-08-13 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 (1 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-20110002952-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kappaB ACTIVITY AND USE THEREOF NFKB2, NFKBIA, AP1G1 MAPT 3515/4885KMT2A 1635/4885MEN1 3437/4885

“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.