SCHEMBL9913356

SCHEMBL9913356

C[C@@H](CO)NC(=O)n1ccnc1

nearest known ligand 0.47

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
TBXAS1 P24557 4/20 0.34
KDM4E B2RXH2 1/20 0.34
CD38 P28907 1/20 0.34
ACACB O00763 1/20 0.33
ALDH1A1 P00352 1/20 0.33
QPCT Q16769 1/20 0.33
POLB P06746 1/20 0.32
KMT2A Q03164 1/20 0.32

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
SCHEMBL9913350 1.00 TBXAS1 (0.34) TBXAS1KDM4ECD38ACACBALDH1A1
SCHEMBL9913351 0.83 ALDH1A1 (0.35) TBXAS1ALDH1A1QPCT
SCHEMBL17512450 0.82 CYP3A4 (0.40) TBXAS1KDM4ECD38QPCT
SCHEMBL22649178 0.78 AHR (0.33) TBXAS1KDM4EALDH1A1QPCTPOLB
SCHEMBL20474442 0.75 MAPT (0.31) TBXAS1KDM4E
SCHEMBL12150031 0.75 CYP26A1 (0.40) TBXAS1KDM4EALDH1A1KMT2A
SCHEMBL5647599 0.75 CYP2D6 (0.39) TBXAS1KDM4EALDH1A1KMT2A
SCHEMBL8569467 0.74 TBXAS1 (0.35) TBXAS1ALDH1A1POLB
SCHEMBL27742016 0.74 KDM4E (0.41) KDM4EALDH1A1KMT2A
SCHEMBL31424313 0.74 HTT (0.34) CD38ALDH1A1POLBKMT2A

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-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
WO-2008057857-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-ϰB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY (US) 2008-05-15 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-20100075961-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kB ACTIVITY AND USE THEREOF NFRKB, NR0B1, NFKB2 TBXAS1 1954/4885KDM4E 2420/4885CD38 4688/4885

“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.