SCHEMBL4374257

SCHEMBL4374257

O=C(NC1CCN(Cc2ccccc2)CC1)n1ccnc1

nearest known ligand 0.62

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 10/20 0.62
DPP7 Q9UHL4 1/20 0.61
DRD4 P21917 4/20 0.56
DRD2 P14416 2/20 0.56
DRD3 P35462 2/20 0.56
KMT2A Q03164 1/20 0.56
POLB P06746 1/20 0.53

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
SCHEMBL4375626 0.84 HDAC3 (0.56)
SCHEMBL5416208 0.79 POLB (0.42) SIGMAR1DPP7POLB
SCHEMBL589083 0.79 FAAH (0.54) SIGMAR1
SCHEMBL8537662 0.78 LMNA (0.64) SIGMAR1DRD4DRD2KMT2A
SCHEMBL2425554 0.78 SIGMAR1 (0.78) SIGMAR1DPP7DRD4DRD2DRD3
SCHEMBL27733648 0.78 CD38 (0.37) SIGMAR1KMT2APOLB
SCHEMBL1934143 0.77 CD38 (0.39)
SCHEMBL2888808 0.77 EPHX1 (0.39) DPP7KMT2A
Hydrochloric Acid SCHEMBL21410212 0.76 SIGMAR1 (0.76) SIGMAR1DPP7DRD4DRD2DRD3
SCHEMBL241678 0.76 ALDH1A1 (0.51) DRD2KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8198311-B2 Modulators of glucocorticoid receptor, AP-1, and/or NF-κB activity and use thereof BRISTOL-MYERS SQUIBB COMPANY (US) 2012-06-12 US disclosed
US-8198311-B2 Modulators of glucocorticoid receptor, AP-1, and/or NF-κB activity and use thereof BRISTOL-MYERS SQUIBB COMPANY (US) 2012-06-12 US disclosed
US-20100075961-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY 2010-03-25 US disclosed
US-20100075961-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY 2010-03-25 US disclosed
EP-1292604-B1 2-AMINOCARBONYL-9H-PURINE DERIVATIVES PFIZER LTD (GB) 2009-05-13 EP disclosed
EP-1292604-B1 2-AMINOCARBONYL-9H-PURINE DERIVATIVES PFIZER LTD (GB) 2009-05-13 EP disclosed
US-7238676-B2 Purine derivatives PFIZER INC. (US) 2007-07-03 US disclosed
US-7238676-B2 Purine derivatives PFIZER INC. (US) 2007-07-03 US disclosed
US-7094769-B2 2-aminocarbonyl-9H-purine derivatives PFIZER INC (US) 2006-08-22 US disclosed
US-20060122145-A1 2-Aminocarbonyl-9H-purine derivatives PFIZER INC 2006-06-08 US disclosed
US-6753322-B2 2-aminocarbonyl-9H-purine derivatives PFIZER INC 2004-06-22 US disclosed
US-20040077584-A1 2-Aminocarbonyl-9H-purine derivatives PFIZER INC 2004-04-22 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-20100075961-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kB ACTIVITY AND USE THEREOF NFRKB, NR0B1, NFKB2 SIGMAR1 1338/4885DPP7 4029/4885DRD4 2986/4885
US-20060122145-A1 2-Aminocarbonyl-9H-purine derivatives PNP, NUDT1, SLC29A2 SIGMAR1 3232/4885DPP7 1355/4885DRD4 715/4885
US-20040077584-A1 2-Aminocarbonyl-9H-purine derivatives PNP, NUDT1, SLC29A2 SIGMAR1 2955/4885DPP7 1465/4885DRD4 827/4885

“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.