Sugi Predict

Sugi Predict / Compounds / SCHEMBL670649

SCHEMBL670649

SCHEMBL670649

O=C(NCc1ccc(Cl)c([N+](=O)[O-])c1)C1(C(F)(F)F)CC1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.46
▸ POLB P06746 3/20 0.46
▸ KDM4E B2RXH2 1/20 0.46
▸ KDM1A O60341 1/20 0.45
▸ PTGES O14684 2/20 0.43
▸ NPSR1 Q6W5P4 4/20 0.43
▸ HPGD P15428 3/20 0.42
▸ CYP1A2 P05177 1/20 0.42
▸ CYP3A4 P08684 1/20 0.42
▸ CYP2C19 P33261 1/20 0.42
▸ VCAM1 P19320 1/20 0.42
▸ SMN1; SMN2 Q16637 2/20 0.41
▸ HSP90AA1 P07900 1/20 0.41
▸ MAPT P10636 5/20 0.41
▸ LMNA P02545 3/20 0.41
▸ MEN1 O00255 3/20 0.41
▸ KMT2A Q03164 3/20 0.41
▸ MAPK1 P28482 3/20 0.40
▸ XBP1 P17861 1/20 0.39
▸ TDP1 Q9NUW8 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
SCHEMBL1727251 0.87 PTGES (0.47) ALDH1A1PTGESHPGDCYP1A2CYP3A4
SCHEMBL9904449 0.84 PTGES (0.39) ALDH1A1PTGESNPSR1HPGDCYP1A2
SCHEMBL7763034 0.81 NPSR1 (0.47) ALDH1A1POLBKDM4EKDM1ANPSR1
SCHEMBL1726825 0.81 KDM1A (0.53) ALDH1A1POLBKDM4EKDM1ANPSR1
SCHEMBL15033819 0.80 PTGES (0.48) PTGESHPGDSMN1; SMN2
SCHEMBL671791 0.80 PTGES (0.46) ALDH1A1POLBKDM4EPTGESHPGD
SCHEMBL17199101 0.79 PTGES (0.52) ALDH1A1POLBPTGESHPGDSMN1; SMN2
SCHEMBL17199159 0.79 PTGES (0.52) ALDH1A1POLBKDM4EPTGESHPGD
SCHEMBL11307496 0.78 NPC1 (0.52) ALDH1A1POLBKDM4EKDM1ANPSR1
SCHEMBL9939887 0.77 PTGES (0.42) ALDH1A1PTGESSMN1; SMN2MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8921405-B2 Compounds OREXO AB (SE) 2014-12-30 — — US disclosed
US-8921405-B2 Compounds OREXO AB (SE) 2014-12-30 — — US disclosed
US-8921405-B2 Compounds OREXO AB (SE) 2014-12-30 — — US disclosed
EP-2403852-B1 2-AMINOBENZIMIDAZOLE-5-CARBOXAMIDES AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM INT (DE) 2014-10-29 — — EP disclosed
EP-2403852-B1 2-AMINOBENZIMIDAZOLE-5-CARBOXAMIDES AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM INT (DE) 2014-10-29 — — EP disclosed
EP-2649052-B1 2-AMINOBENZIMIDAZOLE DERIVATIVES USEFUL IN THE TREATMENT OF INFLAMMATION BOEHRINGER INGELHEIM INT (DE) 2014-10-22 — — EP disclosed
EP-2649052-B1 2-AMINOBENZIMIDAZOLE DERIVATIVES USEFUL IN THE TREATMENT OF INFLAMMATION BOEHRINGER INGELHEIM INT (DE) 2014-10-22 — — EP disclosed
US-20140221468-A1 Compounds that Modulate Store Operated Calcium Channels THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2014-08-07 — — US disclosed
US-8586604-B2 Inhibitors of the microsomal prostaglandin E2 synthase-1 BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-11-19 — — US disclosed
US-8586604-B2 Inhibitors of the microsomal prostaglandin E2 synthase-1 BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-11-19 — — US disclosed
WO-2012076672-A1 2 -AMINOBENZ IMIDAZOLE DERIVATIVES USEFUL IN THE TREATMENT OF INFLAMMATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 — — WO disclosed
WO-2012022792-A1 2-(ARYLAMINO)-3H-IMIDAZO[4,5-B]PYRIDINE-6-CARBOXAMIDE DERIVATIVES AND THEIR USE AS MPGES-1 INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-23 — — WO disclosed
WO-2012022792-A1 2-(ARYLAMINO)-3H-IMIDAZO[4,5-B]PYRIDINE-6-CARBOXAMIDE DERIVATIVES AND THEIR USE AS MPGES-1 INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-23 — — WO disclosed
CN-102341395-A 3H-imidazo [4,5-c ] pyridine-6-carboxamides as anti-inflammatory agents BOEHRINGER INGELHEIM INT 2012-02-01 — — CN disclosed
EP-2403852-A1 3H-IMIDAZO [4, 5 -C]PYRIDINE- 6 -CARBOXAMIDES AS ANTI- INFLAMMATORY AGENTS Boehringer Ingelheim International GmbH (DE) 2012-01-11 — — EP disclosed
US-20100256188-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-07 — — US disclosed
US-20100256188-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-07 — — US disclosed
US-20100256188-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-07 — — US disclosed
WO-2010100249-A1 3H-IMIDAZO [4, 5 -C] PYRIDINE- 6 -CARBOXAMIDES AS ANTI- INFLAMMATORY AGENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-10 — — WO disclosed
WO-2010100249-A1 3H-IMIDAZO [4, 5 -C] PYRIDINE- 6 -CARBOXAMIDES AS ANTI- INFLAMMATORY AGENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-10 — — 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 (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-20140221468-A1 Compounds that Modulate Store Operated Calcium Channels CACNA1C, SARAF, CACNA1G ALDH1A1 4044/4885POLB 4867/4885KDM4E 2568/4885
US-20100256188-A1 NEW COMPOUNDS MTX1, LTB4R, RDX ALDH1A1 1761/4885POLB 2998/4885KDM4E 2615/4885

“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.