SCHEMBL6953347

SCHEMBL6953347

CC(C)(C)OC(=O)c1ccc(CBr)c([N+](=O)[O-])c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.46
VCAM1 P19320 1/20 0.45
ALDH1A1 P00352 3/20 0.42
HPGD P15428 2/20 0.42
NPSR1 Q6W5P4 1/20 0.42
KMT2A Q03164 2/20 0.41
NPC1 O15118 2/20 0.41
RAB9A P51151 2/20 0.41
MAPT P10636 1/20 0.41
PKM P14618 1/20 0.41
CRHBP P24387 1/20 0.41
CRHR2 Q13324 1/20 0.41
LMNA P02545 1/20 0.40
KDM4E B2RXH2 1/20 0.40
POLB P06746 1/20 0.40
THRB P10828 1/20 0.40
TSHR P16473 1/20 0.39
MET P08581 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
CA12 O43570 1/20 0.39

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
SCHEMBL6378448 0.89 KMT2A (0.44) VCAM1ALDH1A1HPGDNPSR1KMT2A
SCHEMBL24211 0.89 PDK1 (0.58) PDK1VCAM1ALDH1A1HPGDNPSR1
SCHEMBL31260597 0.89 PDK1 (0.58) PDK1VCAM1ALDH1A1HPGDNPSR1
SCHEMBL6515359 0.88 PDK1 (0.47) PDK1VCAM1ALDH1A1HPGDNPSR1
SCHEMBL2061507 0.86 PDK1 (0.46) PDK1VCAM1ALDH1A1HPGDNPSR1
SCHEMBL1018568 0.85 VCAM1 (0.58) PDK1VCAM1ALDH1A1HPGDNPSR1
SCHEMBL7443550 0.84 VCAM1 (0.46) PDK1VCAM1ALDH1A1HPGDNPSR1
SCHEMBL5957173 0.83 PDGFRB (0.55) PDK1VCAM1ALDH1A1HPGDNPSR1
SCHEMBL6886014 0.83 ALDH1A1 (0.46) PDK1VCAM1ALDH1A1HPGDNPSR1
SCHEMBL27606966 0.83 PDK1 (0.43) PDK1VCAM1ALDH1A1HPGDNPSR1

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20030109523-A1 Bicyclic antagonists selective for the alphavbeta3 integrin WYETH (US) 2003-06-12 US disclosed
EP-0674623-B1 BICYCLIC FIBRINOGEN ANTAGONISTS SMITHKLINE BEECHAM CORP (US) 2003-04-09 EP disclosed
EP-0593603-B1 BICYCLIC FIBRINOGEN ANTAGONISTS SMITHKLINE BEECHAM CORP (US) 2002-11-20 EP disclosed
US-6429214-B1 INHIBITORS OF BONE RESORPTION WYETH 2002-08-06 US disclosed
US-6403578-B1 ANTICOAGULANTS, CARDIOVASCULAR DISORDERS SMITHKLINE BEECHAM CORPORATION 2002-06-11 US disclosed
EP-1198231-A1 BICYCLIC ANTAGONISTS SELECTIVE FOR THE(ALPHA)V(BETA)3 INTEGRIN AMERICAN HOME PRODUCTS CORPORATION (US) 2002-04-24 EP disclosed
WO-2001007036-A1 BICYCLIC ANTAGONISTS SELECTIVE FOR THE αvβ3 INTEGRIN AMERICAN HOME PRODUCTS CORPORATION (US) 2001-02-01 WO disclosed
US-6127359-A Bicyclic fibrinogen antagonists SMITHKLINE BEECHAM CORPORATION (US) 2000-10-03 US disclosed
US-6008213-A A INHIBITOR OF VITRONECTIN RECEPTOR AND FIBRINOGEN RECEPTOR; USEFUL FOR INHIBITING PLATELET AGGREGATION AND OSTEOPOROSIS SMITHKLINE BEECHAM CORPORATION (US) 1999-12-28 US disclosed
US-5939412-A Bicyclic fibrinogen antagonists SMITHKLINE BEECHAM CORPORATION (US) 1999-08-17 US disclosed
CN-1041921-C Bicyclic fibrinogen antagonists SMITHKLINE BEECHAM CORP (US) 1999-02-03 CN disclosed
US-5693636-A Bicyclic fibrinogen antagonists SMITHKLINE BEECHAM CORPORATION (US) 1997-12-02 US disclosed
EP-0738150-A4 BICYCLIC FIBRINOGEN ANTAGONISTS SMITHKLINE BEECHAM CORP (US) 1997-03-19 EP disclosed
WO-1997001540-A1 INTEGRIN RECEPTOR ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 1997-01-16 WO disclosed
EP-0738150-A1 BICYCLIC FIBRINOGEN ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 1996-10-23 EP disclosed
EP-0674623-A1 BICYCLIC FIBRINOGEN ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 1995-10-04 EP disclosed
WO-1995018619-A1 BICYCLIC FIBRINOGEN ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 1995-07-13 WO disclosed
WO-1994014776-A2 BICYCLIC FIBRINOGEN ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 1994-07-07 WO disclosed
EP-0593603-A1 BICYCLIC FIBRINOGEN ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 1994-04-27 EP disclosed
WO-1993000095-A2 BICYCLIC FIBRINOGEN ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 1993-01-07 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-20030109523-A1 Bicyclic antagonists selective for the alphavbeta3 integrin ITGAV, ITGB2, ITGB3 PDK1 4625/4885VCAM1 35/4885ALDH1A1 1467/4885

“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.