SCHEMBL7017758

SCHEMBL7017758

CCOC(=O)c1cc(C)[n+]([O-])cc1[N+](=O)[O-]

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 9/20 0.51
LMNA P02545 3/20 0.51
SMN1; SMN2 Q16637 3/20 0.51
POLB P06746 3/20 0.51
GALR2 O43603 1/20 0.51
MITF O75030 1/20 0.51
HSP90AA1 P07900 1/20 0.51
HPGD P15428 1/20 0.51
XBP1 P17861 1/20 0.51
CCR6 P51684 1/20 0.51
NPSR1 Q6W5P4 1/20 0.51
KMT2A Q03164 2/20 0.43
MAPT P10636 4/20 0.42
NPC1 O15118 2/20 0.42
RAB9A P51151 2/20 0.42
PKM P14618 1/20 0.42
CRHBP P24387 1/20 0.42
CRHR2 Q13324 1/20 0.42
KDM4E B2RXH2 1/20 0.41
GAA P10253 1/20 0.41

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
SCHEMBL27474529 0.77 ALDH1A1 (0.57) ALDH1A1LMNASMN1; SMN2POLBGALR2
SCHEMBL7967954 0.76 CA12 (0.53) ALDH1A1LMNASMN1; SMN2POLBHSP90AA1
SCHEMBL397015 0.76 ALDH1A1 (0.56) ALDH1A1LMNASMN1; SMN2POLBGALR2
SCHEMBL2684598 0.75 ALDH1A1 (0.55) ALDH1A1LMNASMN1; SMN2POLBGALR2
SCHEMBL148384 0.75 MAPT (0.56) ALDH1A1LMNASMN1; SMN2POLBGALR2
SCHEMBL8317808 0.74 SMN1; SMN2 (0.49) ALDH1A1LMNASMN1; SMN2POLBGALR2
SCHEMBL28250511 0.74 ALDH1A1 (0.48) ALDH1A1LMNASMN1; SMN2POLBGALR2
SCHEMBL14114749 0.74 SMN1; SMN2 (0.61) ALDH1A1LMNASMN1; SMN2POLBGALR2
SCHEMBL5115555 0.74 CA12 (0.62) ALDH1A1LMNASMN1; SMN2POLBGALR2
SCHEMBL1012650 0.74 ALDH1A1 (0.53) ALDH1A1LMNASMN1; SMN2POLBGALR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6610692-B1 Anticoagulants MERCK & CO., INC. 2003-08-26 US disclosed
US-6534510-B2 Anticoagulants MERCK & CO., INC. 2003-03-18 US disclosed
EP-1267876-A1 THROMBIN INHIBITORS Merck & Co., Inc. (US) 2003-01-02 EP disclosed
US-6376499-B1 PIPERAZINE-AMIDE COMPOUND WITH ANTICOAGULANT ACTIVITY MERCK & CO., INC. 2002-04-23 US disclosed
EP-1124822-A4 THROMBIN INHIBITORS MERCK & CO INC (US) 2002-04-03 EP disclosed
EP-1187616-A1 THROMBIN INHIBITORS Merck & Co., Inc. (US) 2002-03-20 EP disclosed
US-6350745-B1 DIOXO-(PYRIDOOXAZINE) DERIVATIVES; ANTICOAGULANTS; CARDIOVASCULAR DISORDERS MERCK & CO., INC. 2002-02-26 US disclosed
US-20020006923-A1 Thrombin inhibitors MERCK & CO., INC. 2002-01-17 US disclosed
EP-1082324-A4 IMIDAZOPYRIDINE THROMBIN INHIBITORS MERCK & CO INC (US) 2002-01-02 EP disclosed
EP-1017383-A4 THROMBIN INHIBITORS MERCK & CO INC (US) 2001-11-28 EP disclosed
EP-1124822-A1 THROMBIN INHIBITORS Merck & Co., Inc. (US) 2001-08-22 EP disclosed
EP-1082324-A1 IMIDAZOPYRIDINE THROMBIN INHIBITORS Merck & Co., Inc. (US) 2001-03-14 EP disclosed
WO-2000064449-A1 THROMBIN INHIBITORS MERCK & CO., INC. (US) 2000-11-02 WO disclosed
US-6093717-A A SERINE PROTEASE INHIBITOR PREVENTING CORONARY ARTERY DISEASE AND INHIBITING THROMBUS FORMATION IN BLOOD MERCK & CO., INC. (US) 2000-07-25 US disclosed
EP-1017383-A1 THROMBIN INHIBITORS Merck & Co., Inc. (US) 2000-07-12 EP disclosed
US-6087373-A A SERINE PROTEASE INHIBITOR FOR PREVENTING OR TREATING UNSTABLE ANGINA, REFRACTORY ANGINA, MYOCARDIAL INFARCTION, TRANSIENT ISCHEMIC ATTACKS, ATRIAL FIBRILLATION, THROMBOTIC STROKE, EMBOLIC STROKE, DEEP VEIN THROMBOSIS MERCK & CO., INC. (US) 2000-07-11 US disclosed
WO-2000026210-A1 THROMBIN INHIBITORS MERCK & CO., INC. (US) 2000-05-11 WO disclosed
WO-2000026211-A1 THROMBIN INHIBITORS MERCK & CO., INC. (US) 2000-05-11 WO disclosed
WO-1999061442-A1 IMIDAZOPYRIDINE THROMBIN INHIBITORS MERCK & CO., INC. (US) 1999-12-02 WO disclosed
WO-1999015169-A1 THROMBIN INHIBITORS MERCK & CO., INC. (US) 1999-04-01 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-20020006923-A1 Thrombin inhibitors F2, F11, F12 ALDH1A1 2957/4885LMNA 1877/4885SMN1; SMN2 4641/4885

“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.