SCHEMBL2913799

SCHEMBL2913799

CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1Br

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.46
CYP3A4 P08684 4/20 0.46
CYP1A2 P05177 2/20 0.46
CYP2D6 P10635 1/20 0.46
CYP2C9 P11712 1/20 0.46
MAPK1 P28482 1/20 0.46
CYP2C19 P33261 1/20 0.46
HIF1A Q16665 1/20 0.46
TDP1 Q9NUW8 2/20 0.43
PDE2A O00408 1/20 0.43
PDE5A O76074 1/20 0.43
ALOX15 P16050 1/20 0.43
NFKB1 P19838 1/20 0.43
APEX1 P27695 1/20 0.43
PDE4A P27815 1/20 0.43
BLM P54132 1/20 0.43
PDE1B Q01064 1/20 0.43
PMP22 Q01453 1/20 0.43
PDE4B Q07343 1/20 0.43
PDE4D Q08499 1/20 0.43

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
SCHEMBL2819712 0.84 ALDH1A1 (0.41) ALDH1A1CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL12496253 0.83 ALDH1A1 (0.46) ALDH1A1CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL18035410 0.82 ALDH1A1 (0.44) ALDH1A1CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL9805875 0.80 GPR35 (0.51) ALDH1A1CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL12496147 0.80 ALDH1A1 (0.43) ALDH1A1CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL13021529 0.80 ALDH1A1 (0.43) ALDH1A1CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL30168148 0.80 ALDH1A1 (0.43) ALDH1A1CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL18844776 0.79 NT5E (0.50) ALDH1A1CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL7408583 0.79 CA2 (0.44) ALDH1A1CYP3A4CYP1A2CYP2D6CYP2C9
SCHEMBL31449980 0.79 CA2 (0.44) ALDH1A1CYP3A4CYP1A2CYP2D6CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1856096-B1 PHENYLGLYCINAMIDE DERIVATIVES USEFUL AS ANTICOAGULANTS BRISTOL MYERS SQUIBB CO (US) 2010-09-01 EP disclosed
US-7622585-B2 Phenylglycinamide derivatives useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2009-11-24 US disclosed
US-7622585-B2 Phenylglycinamide derivatives useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2009-11-24 US disclosed
EP-1856096-A2 PHENYLGLYCINAMIDE DERIVATIVES USEFUL AS ANTICOAGULANTS Bristol-Myers Squibb Company (US) 2007-11-21 EP disclosed
US-20060166997-A1 Phenylglycinamide derivatives useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY 2006-07-27 US disclosed
WO-2006076246-A2 PHENYLGLYCINAMIDE DERIVATIVES USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY (US) 2006-07-20 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-20060166997-A1 Phenylglycinamide derivatives useful as anticoagulants TFPI, SERPINC1, SERPINE1 ALDH1A1 3804/4885CYP3A4 943/4885CYP1A2 1513/4885

“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.