SCHEMBL477633

SCHEMBL477633

O[C@H](c1ccccc1)c1cccnc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 1.00
CYP17A1 P05093 1/20 0.68
CFTR P13569 2/20 0.63
GOPC Q9HD26 2/20 0.63
SLC6A2 P23975 1/20 0.63
SLC6A4 P31645 1/20 0.63
SLC6A3 Q01959 1/20 0.63
GAA P10253 1/20 0.62
TSHR P16473 1/20 0.58
LMNA P02545 1/20 0.54
L3MBTL1 Q9Y468 1/20 0.54
KCNA5 P22460 5/20 0.50
KCNN4 O15554 2/20 0.50
KDM4E B2RXH2 1/20 0.50
TBXAS1 P24557 1/20 0.46
KCNH2 Q12809 1/20 0.46
CYP19A1 P11511 1/20 0.46

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
SCHEMBL28001042 1.00 SMN1; SMN2 (1.00) SMN1; SMN2CYP17A1CFTRGOPCSLC6A2
SCHEMBL30476552 1.00 SMN1; SMN2 (1.00) SMN1; SMN2CYP17A1CFTRGOPCSLC6A2
SCHEMBL30476558 1.00 SMN1; SMN2 (1.00) SMN1; SMN2CYP17A1CFTRGOPCSLC6A2
SCHEMBL477393 1.00 SMN1; SMN2 (1.00) SMN1; SMN2CYP17A1CFTRGOPCSLC6A2
SCHEMBL1242879 0.93 SMN1; SMN2 (0.87) SMN1; SMN2CYP17A1CFTRGOPCSLC6A2
SCHEMBL10968928 0.91 SMN1; SMN2 (0.82) SMN1; SMN2CYP17A1CFTRGOPCSLC6A2
SCHEMBL18228789 0.89 SMN1; SMN2 (0.81) SMN1; SMN2CYP17A1CFTRGOPCSLC6A2
SCHEMBL11605250 0.86 SMN1; SMN2 (0.74) SMN1; SMN2CYP17A1CFTRGOPCSLC6A2
SCHEMBL11062714 0.86 CYP17A1 (0.90) SMN1; SMN2CYP17A1CFTRGOPCSLC6A2
SCHEMBL2908868 0.84 SMN1; SMN2 (0.72) SMN1; SMN2CYP17A1CFTRGOPCSLC6A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8563786-B2 Method for producing optically active alcohol MITSUI CHEMICALS, INC. (JP) 2013-10-22 US disclosed
US-20120088938-A1 METHOD FOR PRODUCING OPTICALLY ACTIVE ALCOHOL AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2012-04-12 US disclosed
EP-2412694-A1 PROCESS FOR PRODUCING OPTICALLY ACTIVE ALCOHOL Mitsui Chemicals, Inc. (JP) 2012-02-01 EP disclosed
US-20080200672-A1 Highly enantioselective carbonyl reduction with borane catalyzed by chiral spiroborate esters derived from chiral beta-aminoalcohols NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2008-08-21 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 (2 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-20080200672-A1 Highly enantioselective carbonyl reduction with borane catalyzed by chiral spiroborate esters derived from chiral beta-aminoalcohols ADH1A, ALDH7A1, HSD11B1 SMN1; SMN2 2228/4885CYP17A1 60/4885CFTR 3922/4885
US-20120088938-A1 METHOD FOR PRODUCING OPTICALLY ACTIVE ALCOHOL ADH1A, ADH1C, FHIT SMN1; SMN2 4362/4885CYP17A1 108/4885CFTR 4850/4885

“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.