Sugi Predict

Sugi Predict / Compounds / SCHEMBL2628014

SCHEMBL2628014

SCHEMBL2628014

CC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1ccccc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CPA1 P15085 3/20 0.45
▸ ALDH1A1 P00352 3/20 0.45
▸ CYP2C19 P33261 1/20 0.45
▸ NPC1 O15118 2/20 0.44
▸ ADAM17 P78536 1/20 0.44
▸ LMNA P02545 1/20 0.43
▸ CYP3A4 P08684 1/20 0.42
▸ KMT2A Q03164 3/20 0.40
▸ MEN1 O00255 2/20 0.40
▸ POLB P06746 1/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ MAPT P10636 1/20 0.40
▸ MAPK1 P28482 1/20 0.40
▸ NPSR1 Q6W5P4 1/20 0.40
▸ APOBEC3G Q9HC16 1/20 0.40
▸ TDP1 Q9NUW8 1/20 0.40
▸ GSR P00390 1/20 0.39
▸ FBP1 P09467 1/20 0.39
▸ CNR1 P21554 1/20 0.38
▸ CNR2 P34972 1/20 0.38

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
SCHEMBL4111632 1.00 CPA1 (0.45) CPA1ALDH1A1CYP2C19NPC1ADAM17
SCHEMBL4865330 0.88 ALDH1A1 (0.57) CPA1ALDH1A1CYP2C19LMNACYP3A4
SCHEMBL16659740 0.87 ALDH1A1 (0.44) CPA1ALDH1A1CYP2C19NPC1LMNA
SCHEMBL2418725 0.87 ALDH1A1 (0.44) CPA1ALDH1A1CYP2C19NPC1LMNA
SCHEMBL16659739 0.87 ALDH1A1 (0.44) CPA1ALDH1A1CYP2C19NPC1LMNA
SCHEMBL22831433 0.86 CPA1 (0.51) CPA1ALDH1A1CYP2C19NPC1ADAM17
SCHEMBL16683398 0.86 ALDH1A1 (0.43) CPA1ALDH1A1CYP2C19NPC1ADAM17
SCHEMBL4126175 0.85 ALDH1A1 (0.47) ALDH1A1CYP2C19LMNAKMT2AMEN1
SCHEMBL14292073 0.85 CPA1 (0.44) CPA1ALDH1A1CYP2C19NPC1ADAM17
SCHEMBL16683401 0.85 ALDH1A1 (0.47) ALDH1A1CYP2C19LMNAKMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-107011180-B Two enantiomers of 2, 6-diamino triptycene and detection and separation method thereof 华中科技大学 2019-12-06 — — CN disclosed
US-9035075-B1 Catalyst for organic reaction and method of use thereof Research & Business Foundation Sungkyunkwan University (KR) 2015-05-19 — — US disclosed
US-9035075-B1 Catalyst for organic reaction and method of use thereof Research & Business Foundation Sungkyunkwan University (KR) 2015-05-19 — — US disclosed
US-20150119583-A1 CATALYST FOR ORGANIC REACTION AND METHOD OF USE THEREOF Research & Business Foundation Sungkyunkwan University (KR) 2015-04-30 — — US disclosed
US-20150119583-A1 CATALYST FOR ORGANIC REACTION AND METHOD OF USE THEREOF Research & Business Foundation Sungkyunkwan University (KR) 2015-04-30 — — US disclosed
US-8357809-B2 Acyclic IKur inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-01-22 — — US disclosed
US-8357809-B2 Acyclic IKur inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-01-22 — — US disclosed
US-20120094983-A1 ACYCLIC IKUR INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-04-19 — — US disclosed
US-20120094983-A1 ACYCLIC IKUR INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-04-19 — — US disclosed
US-7915410-B2 Acyclic IKur inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-03-29 — — US disclosed
US-7915410-B2 Acyclic IKur inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-03-29 — — US disclosed
US-7332622-B2 Process for preparing optically active nitro compounds and cyano compounds KANTO KAGUKU KABUSHIKI KAISHA (JP) 2008-02-19 — — US disclosed
US-7312335-B2 Asymmetric Michael and Aldol additions using bifunctional cinchona-alkaloid-based catalysts BRANDEIS UNIVERSITY (US) 2007-12-25 — — US disclosed
CN-100354249-C Process for preparing optically active nitro compounds and cyano compounds KANTO KAGAKU (JP) 2007-12-12 — — CN disclosed
US-20070082909-A1 Acyclic Ikur inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-04-12 — — US disclosed
US-20070082909-A1 Acyclic Ikur inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-04-12 — — US disclosed
WO-2007030582-A2 ACYCLIC IKUR INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-03-15 — — WO disclosed
CN-1626501-A Process for preparing optically active nitro compounds and cyano compounds KANTO KAGAKU (JP) 2005-06-15 — — CN disclosed
US-20050101787-A1 Process for preparing optically active nitro compounds and cyano compounds KANTO KAGAKU KABUSHIKI KAISHA (JP) 2005-05-12 — — US disclosed
EP-1512678-A1 Process for preparing optically active nitro compounds and cyano compounds Kanto Kagaku Kabushiki Kaisha (JP) 2005-03-09 — — 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 (4 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-20070082909-A1 Acyclic Ikur inhibitors KCNH2, KCNJ2, KCNH3 CPA1 3317/4885ALDH1A1 1792/4885CYP2C19 1703/4885
US-20150119583-A1 CATALYST FOR ORGANIC REACTION AND METHOD OF USE THEREOF SCO2, OGDH, AOC2 CPA1 4464/4885ALDH1A1 2622/4885CYP2C19 269/4885
US-20050101787-A1 Process for preparing optically active nitro compounds and cyano compounds NOS1, NOS2, NOX1 CPA1 2537/4885ALDH1A1 1008/4885CYP2C19 98/4885
US-20120094983-A1 ACYCLIC IKUR INHIBITORS KCNH2, KCNJ2, KCNH3 CPA1 3317/4885ALDH1A1 1792/4885CYP2C19 1703/4885

“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.