SCHEMBL224123

SCHEMBL224123

COc1cc([N+](=O)[O-])ccc1OCCO

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TDP1 Q9NUW8 2/20 0.60
▸ TSHR P16473 1/20 0.60
▸ MAPT P10636 8/20 0.58
▸ SMN1; SMN2 Q16637 5/20 0.58
▸ HPGD P15428 3/20 0.58
▸ NPC1 O15118 2/20 0.58
▸ RAB9A P51151 2/20 0.58
▸ CYP1A2 P05177 1/20 0.58
▸ CYP3A4 P08684 1/20 0.58
▸ CYP2D6 P10635 1/20 0.58
▸ CYP2C9 P11712 1/20 0.58
▸ CYP2C19 P33261 1/20 0.58
▸ LMNA P02545 6/20 0.55
▸ ALDH1A1 P00352 5/20 0.55
▸ HTT P42858 2/20 0.55
▸ TTR P02766 1/20 0.53
▸ PKM P14618 1/20 0.50
▸ KCNA3 P22001 1/20 0.49
▸ KCNA5 P22460 1/20 0.49
▸ NFKB1 P19838 1/20 0.49

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
SCHEMBL5462981 0.94 TDP1 (0.60) TDP1TSHRMAPTSMN1; SMN2HPGD
SCHEMBL9264415 0.91 TSHR (0.67) TDP1TSHRMAPTSMN1; SMN2HPGD
SCHEMBL16543584 0.88 HTT (0.58) TDP1MAPTSMN1; SMN2HPGDNPC1
SCHEMBL2086989 0.85 MAPT (0.61) TDP1MAPTSMN1; SMN2HPGDNPC1
SCHEMBL1929569 0.85 MAPT (0.58) TDP1MAPTSMN1; SMN2HPGDNPC1
SCHEMBL4199965 0.85 HTT (0.59) TDP1MAPTSMN1; SMN2HPGDNPC1
SCHEMBL4038925 0.85 MAPT (0.65) TDP1MAPTSMN1; SMN2HPGDNPC1
SCHEMBL4045709 0.84 MAPT (0.64) TDP1MAPTSMN1; SMN2HPGDNPC1
SCHEMBL29176768 0.84 TSHR (0.59) TDP1TSHRMAPTSMN1; SMN2HPGD
SCHEMBL1929875 0.84 MAPT (0.60) TDP1MAPTSMN1; SMN2HPGDNPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9725465-B2 Biaryl acetamide compounds and methods of use thereof AMBIT BIOSCIENCES CORPORATION (US) 2017-08-08 — — US disclosed
EP-3039021-A1 BIARYL ACETAMIDE COMPOUNDS AND METHODS OF USE THEREOF Ambit Biosciences Corporation (US) 2016-07-06 — — EP disclosed
EP-2507243-B1 SPIROINDOLINONE PYRROLIDINES HOFFMANN LA ROCHE (CH) 2015-06-10 — — EP disclosed
WO-2015031613-A1 BIARYL ACETAMIDE COMPOUNDS AND METHODS OF USE THEREOF AMBIT BIOSCIENCES CORPORATION (US) 2015-03-05 — — WO disclosed
US-20150065468-A1 BIARYL ACETAMIDE COMPOUNDS AND METHODS OF USE THEREOF AMBIT BIOSCIENCES CORP (US) 2015-03-05 — — US disclosed
EP-2507243-A1 SPIROINDOLINONE PYRROLIDINES F. Hoffmann-La Roche AG (CH) 2012-10-10 — — EP disclosed
WO-2012038307-A1 SPIRO SUBSTITUTED PYRROLO[1,2-C]IMIDAZOLE DERIVATIVES USEFUL AS MDM2 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2012-03-29 — — WO disclosed
US-20120071499-A1 Substituted Spiro[3H-Indole-3,6'(5'H)-[1H]Pyrrolo[1,2c]Imidazole-1',2(1H,2'H)-diones CHU XIN-JIE (US) 2012-03-22 — — US disclosed
US-8088815-B2 Spiroindolinone pyrrolidines HOFFMAN-LA ROCHE INC. (US) 2012-01-03 — — US disclosed
WO-2011067185-A1 SPIROINDOLINONE PYRROLIDINES F. HOFFMANN-LA ROCHE AG (CH) 2011-06-09 — — WO disclosed
US-20110130398-A1 SPIROINDOLINONE PYRROLIDINES BARTKOVITZ DAVID JOSEPH 2011-06-02 — — US disclosed
EP-2310394-A1 HYDROXY SUBSTITUTED THIENO PYRIMIDINONES AS MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS Bristol-Myers Squibb Company (US) 2011-04-20 — — EP disclosed
WO-2009146365-A1 HYDROXY SUBSTITUTED THIENO PYRIMIDINONES AS MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-12-03 — — WO disclosed
CN-100548826-C Be used for packing device of cosmetic composition and uses thereof OREAL (FR) 2009-10-14 — — CN disclosed
CN-1799947-A Packaging device for a hair dyeing product OREAL (FR) 2006-07-12 — — CN disclosed
US-6300368-B1 FOR THERAPY OF ATRIAL ARRHYTHMIA MITSUI CHEMICALS, INC. (JP) 2001-10-09 — — US disclosed
EP-0968999-A1 Anilide derivatives and antiarrhythmic agents containing the same Mitsui Chemicals, Inc. (JP) 2000-01-05 — — EP 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 (3 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-20120071499-A1 Substituted Spiro[3H-Indole-3,6'(5'H)-[1H]Pyrrolo[1,2c]Imidazole-1',2(1H,2'H)-diones IDO1, IDH3A, H1-3 TDP1 772/4885TSHR 368/4885MAPT 4026/4885
US-20150065468-A1 BIARYL ACETAMIDE COMPOUNDS AND METHODS OF USE THEREOF ERBB2, ERBB3, AADAC TDP1 1733/4885TSHR 792/4885MAPT 2862/4885
US-20110130398-A1 SPIROINDOLINONE PYRROLIDINES RPS4Y1, RB1, RPS4X TDP1 1297/4885TSHR 452/4885MAPT 4809/4885

“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.

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