Sugi Predict

Sugi Predict / Compounds / SCHEMBL765473

SCHEMBL765473

SCHEMBL765473

CC(C(=O)O)C(c1ccccc1)c1ccc(Br)s1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KMT2A Q03164 3/20 0.38
▸ MEN1 O00255 2/20 0.38
▸ CYP2D6 P10635 2/20 0.38
▸ ADRA2C P18825 1/20 0.38
▸ MAOA P21397 1/20 0.38
▸ ADRA1A P35348 1/20 0.38
▸ DRD3 P35462 1/20 0.38
▸ KCNH2 Q12809 1/20 0.38
▸ CYP1A2 P05177 1/20 0.38
▸ CYP3A4 P08684 1/20 0.38
▸ CYP2C9 P11712 1/20 0.38
▸ HPGD P15428 1/20 0.38
▸ CYP2C19 P33261 1/20 0.38
▸ APAF1 O14727 1/20 0.37
▸ HSD17B2 P37059 1/20 0.37
▸ HDAC3 O15379 1/20 0.37
▸ HDAC4 P56524 1/20 0.37
▸ HDAC1 Q13547 1/20 0.37
▸ DAO P14920 1/20 0.37
▸ KEAP1 Q14145 3/20 0.37

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
SCHEMBL10331390 1.00 KMT2A (0.38) KMT2AMEN1CYP2D6ADRA2CMAOA
SCHEMBL10331392 1.00 KMT2A (0.38) KMT2AMEN1CYP2D6ADRA2CMAOA
SCHEMBL10331387 0.85 HDAC4 (0.40) KMT2AMEN1CYP1A2CYP2C19HDAC4
SCHEMBL10331388 0.85 HDAC4 (0.40) KMT2AMEN1CYP1A2CYP2C19HDAC4
SCHEMBL752942 0.85 HDAC4 (0.40) KMT2AMEN1CYP1A2CYP2C19HDAC4
SCHEMBL14208249 0.78 ALOX5 (0.38) CYP2D6ADRA2CMAOAADRA1ADRD3
SCHEMBL4098441 0.77 SRC (0.52) KMT2ACYP2D6CYP3A4HPGDAPAF1
SCHEMBL754437 0.76 NR3C1 (0.49) CYP2D6CYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL752599 0.76 NR3C1 (0.49) CYP2D6CYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL1679307 0.74 CYP2C9 (0.53) KMT2ACYP2D6ADRA2CMAOAADRA1A

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-8222247-B2 Modulators of glucocorticoid receptor, AP-1, and/or NF-kappabeta activity and use thereof BRISTOL-MYERS SQUIBB COMPANY (US) 2012-07-17 — — US disclosed
US-8222247-B2 Modulators of glucocorticoid receptor, AP-1, and/or NF-kappabeta activity and use thereof BRISTOL-MYERS SQUIBB COMPANY (US) 2012-07-17 — — US disclosed
EP-2078015-B1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1 AND/OR NF-KAPPAB ACTIVITY AND USE THEREOF BRISTOL MYERS SQUIBB CO (US) 2012-03-21 — — EP disclosed
US-20100004219-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KAPPABETA ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY 2010-01-07 — — US disclosed
US-20100004219-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KAPPABETA ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY 2010-01-07 — — 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 (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-20100004219-A1 MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KAPPABETA ACTIVITY AND USE THEREOF NR3C1, NFRKB, RELA KMT2A 3624/4885MEN1 3721/4885CYP2D6 2916/4885

“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.