SCHEMBL9528596

SCHEMBL9528596

BrCC/C=C(/c1ccccc1)c1ccncc1

nearest known ligand 0.50

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CYP19A1 P11511 1/20 0.50
CYP11B2 P19099 1/20 0.50
TBXAS1 P24557 17/20 0.49
PLOD2 O00469 1/20 0.46
PLOD3 O60568 1/20 0.46
ALDH1A1 P00352 1/20 0.46
CYP1A2 P05177 1/20 0.46
CYP3A4 P08684 1/20 0.46
CYP2D6 P10635 1/20 0.46
CYP2C9 P11712 1/20 0.46
HPGD P15428 1/20 0.46
CYP2C19 P33261 1/20 0.46
PLOD1 Q02809 1/20 0.46
HIF1A Q16665 1/20 0.46
TBXA2R P21731 1/20 0.46
MEN1 O00255 1/20 0.46
KMT2A Q03164 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
SCHEMBL9528603 1.00 CYP19A1 (0.50) CYP19A1CYP11B2TBXAS1PLOD2PLOD3
SCHEMBL4535241 0.89 SIGMAR1 (0.47) TBXAS1TBXA2R
SCHEMBL9524284 0.81 L3MBTL1 (0.46) CYP19A1CYP11B2TBXAS1ALDH1A1CYP1A2
SCHEMBL9524288 0.81 L3MBTL1 (0.46) CYP19A1CYP11B2TBXAS1ALDH1A1CYP1A2
SCHEMBL6419131 0.79 CYP19A1 (0.55) CYP19A1CYP11B2TBXAS1PLOD2PLOD3
SCHEMBL6419179 0.79 CYP19A1 (0.55) CYP19A1CYP11B2TBXAS1PLOD2PLOD3
SCHEMBL8216126 0.77 SIGMAR1 (0.53) TBXAS1TBXA2R
SCHEMBL8511316 0.77 SIGMAR1 (0.53) TBXAS1TBXA2R
SCHEMBL9092744 0.76 SIGMAR1 (0.53) TBXAS1TBXA2R
SCHEMBL3026802 0.75 CYP19A1 (0.59) CYP19A1CYP11B2PLOD2PLOD3ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0231996-B1 NOVEL AMINO ACID DERIVATIVES NOVO NORDISK A/S (DK) 1993-10-06 EP disclosed
US-4931450-A Amino acid derivatives NOVO INDUSTRI A/S (DK) 1990-06-05 US disclosed